GENERAL INFO

Title: TS17
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35042
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H6N
Calculation type: Geometry optimization TS
Method(s): UM062X UCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.000567077 Eh

Spin

S^2

S**2 before annihilation = 0.7640

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5823 -0.9674 0.0001 1.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4441 -47.7839 -57.9103 1.2609 0.0003 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -363.000567077 Eh
Zero-point correction 0.112113 Eh
Thermal correction to Energy 0.119173 Eh
Thermal correction to Enthalpy 0.120117 Eh
Thermal correction to Gibbs Free Energy 0.079905 Eh
Sum of electronic and zero-point Energies -362.888454 Eh
Sum of electronic and thermal Energies -362.881394 Eh
Sum of electronic and thermal Enthalpies -362.880450 Eh
Sum of electronic and thermal Free Energies -362.920662 Eh

Spin

S^2

S**2 before annihilation = 0.7640

IR spectrum

Selected frequency :

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5823 -0.9674 0.0001 1.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4441 -47.7839 -57.9103 1.2609 0.0003 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -360.824699977 Eh

alpha-alpha T2 = 0.7593025640e-01 E2 = -0.1970426911e+00
alpha-beta T2 = 0.3658948172e+00 E2 = -0.1075323244e+01
beta-beta T2 = 0.7032636562e-01 E2 = -0.1818064984e+00
ANorm 0.1229695669e+01
E2 -0.1454172434e+01
EUMP2 -0.36227887241072e+03
Energy Value Units
HF -360.8247 Eh
MP2 -362.2788724 Eh
MP3 -362.2932067 Eh
MP4D -362.3307784 Eh
MP4DQ -362.2772262 Eh
PUHF -360.8320414 Eh
PMP2-0 -362.2852252 Eh
PMP3-0 -362.2975493 Eh
MP4SDQ -362.2955016 Eh
CCSD -362.2980094 Eh
CCSD(T) -362.3870773 Eh

Spin

S^2

S**2 before annihilation = 0.8616

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5908 -1.0142 0.0001 1.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1161 -48.5485 -58.5957 1.3265 0.0003 -0.0000

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