GENERAL INFO

Title: 000137112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71254
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: -425.716633537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6450 0.0050 -0.0067 0.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5488 -60.9855 -69.4202 -0.1209 1.0630 -2.0457

JOB |

Energies

Energy Value Units
SCF Done: -425.716626719 Eh
Zero-point correction 0.191292 Eh
Thermal correction to Energy 0.201477 Eh
Thermal correction to Enthalpy 0.202422 Eh
Thermal correction to Gibbs Free Energy 0.155212 Eh
Sum of electronic and zero-point Energies -425.525334 Eh
Sum of electronic and thermal Energies -425.515149 Eh
Sum of electronic and thermal Enthalpies -425.514205 Eh
Sum of electronic and thermal Free Energies -425.561415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6450 0.0022 0.0016 0.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7859 -60.8490 -69.5383 0.1847 1.1938 1.7463

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