GENERAL INFO

Title: 000142952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 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: -272.298342210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0516 -0.3393 -0.0009 0.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4407 -40.3572 -44.3692 -0.5000 -0.0032 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -272.298340826 Eh
Zero-point correction 0.147372 Eh
Thermal correction to Energy 0.153072 Eh
Thermal correction to Enthalpy 0.154016 Eh
Thermal correction to Gibbs Free Energy 0.118195 Eh
Sum of electronic and zero-point Energies -272.150969 Eh
Sum of electronic and thermal Energies -272.145269 Eh
Sum of electronic and thermal Enthalpies -272.144325 Eh
Sum of electronic and thermal Free Energies -272.180145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0630 -0.3374 0.0009 0.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4022 -40.4189 -44.3694 0.5732 -0.0032 -0.0012

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