GENERAL INFO

Title: 000140946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73741
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: -271.034043660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.2273 0.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9870 -41.5486 -41.5475 0.6493 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -271.034048120 Eh
Zero-point correction 0.122930 Eh
Thermal correction to Energy 0.129139 Eh
Thermal correction to Enthalpy 0.130083 Eh
Thermal correction to Gibbs Free Energy 0.093234 Eh
Sum of electronic and zero-point Energies -270.911118 Eh
Sum of electronic and thermal Energies -270.904909 Eh
Sum of electronic and thermal Enthalpies -270.903965 Eh
Sum of electronic and thermal Free Energies -270.940814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2273 0.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9375 -41.5979 -41.5648 -0.5846 0.0001 0.0000

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