GENERAL INFO

Title: TS30
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34976
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: C8H7N
Calculation type: Geometry optimization TS
Method(s): RM062X RCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.644385271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 -0.1351 0.8174 0.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9373 -49.1870 -58.7398 0.4823 -3.5624 -0.1832

JOB |

Energies

Energy Value Units
SCF Done: -363.644385271 Eh
Zero-point correction 0.124570 Eh
Thermal correction to Energy 0.131279 Eh
Thermal correction to Enthalpy 0.132222 Eh
Thermal correction to Gibbs Free Energy 0.093783 Eh
Sum of electronic and zero-point Energies -363.519816 Eh
Sum of electronic and thermal Energies -363.513107 Eh
Sum of electronic and thermal Enthalpies -363.512163 Eh
Sum of electronic and thermal Free Energies -363.550603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 -0.1351 0.8174 0.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9373 -49.1870 -58.7398 0.4823 -3.5624 -0.1832

JOB |

Energies

Energy Value Units
SCF Done: -361.441086395 Eh

alpha-alpha T2 = 0.7264325442e-01 E2 = -0.1910511048e+00
alpha-beta T2 = 0.3876215781e+00 E2 = -0.1115406552e+01
beta-beta T2 = 0.7264325442e-01 E2 = -0.1910511048e+00
ANorm 0.1238106654e+01
E2 -0.1497508761e+01
EUMP2 -0.36293859515607e+03
Energy Value Units
HF -361.4410864 Eh
MP2 -362.9385952 Eh
MP3 -362.9540233 Eh
MP4D -362.9943619 Eh
MP4DQ -362.9379929 Eh
MP4SDQ -362.9548506 Eh
CCSD -362.9547077 Eh
CCSD(T) -363.0466231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5354 0.2010 1.0399 1.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9797 -49.3762 -59.7690 -0.3257 -4.2751 -0.1319

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