GENERAL INFO

Title: TS458
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34989
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: -363.594014353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8953 -1.6171 0.1793 1.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3864 -44.8433 -56.7980 -5.3940 -0.5895 0.6960

JOB |

Energies

Energy Value Units
SCF Done: -363.594014353 Eh
Zero-point correction 0.124862 Eh
Thermal correction to Energy 0.131811 Eh
Thermal correction to Enthalpy 0.132755 Eh
Thermal correction to Gibbs Free Energy 0.093672 Eh
Sum of electronic and zero-point Energies -363.469152 Eh
Sum of electronic and thermal Energies -363.462203 Eh
Sum of electronic and thermal Enthalpies -363.461260 Eh
Sum of electronic and thermal Free Energies -363.500342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8953 -1.6171 0.1793 1.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3864 -44.8433 -56.7980 -5.3940 -0.5895 0.6960

JOB |

Energies

Energy Value Units
SCF Done: -361.362778947 Eh

alpha-alpha T2 = 0.8061176521e-01 E2 = -0.2021331516e+00
alpha-beta T2 = 0.4203470393e+00 E2 = -0.1146725396e+01
beta-beta T2 = 0.8061176521e-01 E2 = -0.2021331516e+00
ANorm 0.1257605093e+01
E2 -0.1550991700e+01
EUMP2 -0.36291377064622e+03
Energy Value Units
HF -361.3627789 Eh
MP2 -362.9137706 Eh
MP3 -362.905066 Eh
MP4D -362.9528096 Eh
MP4DQ -362.8866451 Eh
MP4SDQ -362.9039744 Eh
CCSD -362.9045181 Eh
CCSD(T) -363.0046898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2717 -1.8551 0.3019 2.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2574 -44.7722 -57.6122 -6.1043 -0.2974 0.6791

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