GENERAL INFO

Title: 000287350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8
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: -271.072743747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1837 -0.1094 0.0274 1.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6387 -40.6068 -43.3924 0.5626 0.1290 -0.0338

JOB |

Energies

Energy Value Units
SCF Done: -271.072738924 Eh
Zero-point correction 0.123384 Eh
Thermal correction to Energy 0.129491 Eh
Thermal correction to Enthalpy 0.130436 Eh
Thermal correction to Gibbs Free Energy 0.093498 Eh
Sum of electronic and zero-point Energies -270.949355 Eh
Sum of electronic and thermal Energies -270.943248 Eh
Sum of electronic and thermal Enthalpies -270.942303 Eh
Sum of electronic and thermal Free Energies -270.979241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1826 0.1235 -0.0006 1.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9203 -40.6232 -43.3954 0.5501 -0.0033 0.0000

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