GENERAL INFO

Title: 000077923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12
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: -425.716163891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6539 -0.0644 -0.0250 0.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8080 -61.3754 -68.6836 -0.7249 2.9644 2.7398

JOB |

Energies

Energy Value Units
SCF Done: -425.716171770 Eh
Zero-point correction 0.191894 Eh
Thermal correction to Energy 0.202824 Eh
Thermal correction to Enthalpy 0.203768 Eh
Thermal correction to Gibbs Free Energy 0.153258 Eh
Sum of electronic and zero-point Energies -425.524278 Eh
Sum of electronic and thermal Energies -425.513348 Eh
Sum of electronic and thermal Enthalpies -425.512404 Eh
Sum of electronic and thermal Free Energies -425.562914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6540 0.0644 -0.0113 0.6572

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1127 -60.5234 -69.4436 -0.5877 -3.2619 -0.7708

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