GENERAL INFO

Title: 000145287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79452
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: -272.290342141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6206 -0.5287 -0.0277 0.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9582 -39.9563 -47.3363 -0.9905 0.6211 -0.9049

JOB |

Energies

Energy Value Units
SCF Done: -272.290324062 Eh
Zero-point correction 0.143880 Eh
Thermal correction to Energy 0.152291 Eh
Thermal correction to Enthalpy 0.153235 Eh
Thermal correction to Gibbs Free Energy 0.111107 Eh
Sum of electronic and zero-point Energies -272.146445 Eh
Sum of electronic and thermal Energies -272.138033 Eh
Sum of electronic and thermal Enthalpies -272.137089 Eh
Sum of electronic and thermal Free Energies -272.179217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7974 -0.1704 -0.0212 0.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4508 -40.5981 -47.2934 -0.0869 0.9845 -0.7200

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