GENERAL INFO

Title: 000013176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8
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: -271.056259171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1772 0.3987 0.0042 0.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2501 -38.7404 -46.2781 0.0419 -0.0029 0.0503

JOB |

Energies

Energy Value Units
SCF Done: -271.056259984 Eh
Zero-point correction 0.120796 Eh
Thermal correction to Energy 0.129147 Eh
Thermal correction to Enthalpy 0.130091 Eh
Thermal correction to Gibbs Free Energy 0.087485 Eh
Sum of electronic and zero-point Energies -270.935464 Eh
Sum of electronic and thermal Energies -270.927113 Eh
Sum of electronic and thermal Enthalpies -270.926169 Eh
Sum of electronic and thermal Free Energies -270.968775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1806 -0.3972 -0.0014 0.4363

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2755 -38.7248 -46.2784 -0.1120 -0.0043 0.0068

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