GENERAL INFO

Title: 000038266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25015
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: -425.776587342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1260 0.4883 0.0766 1.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5234 -59.4210 -69.8370 -0.4830 0.3341 0.2309

JOB |

Energies

Energy Value Units
SCF Done: -425.776590453 Eh
Zero-point correction 0.194283 Eh
Thermal correction to Energy 0.203553 Eh
Thermal correction to Enthalpy 0.204498 Eh
Thermal correction to Gibbs Free Energy 0.160231 Eh
Sum of electronic and zero-point Energies -425.582308 Eh
Sum of electronic and thermal Energies -425.573037 Eh
Sum of electronic and thermal Enthalpies -425.572093 Eh
Sum of electronic and thermal Free Energies -425.616359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1232 0.4946 0.0778 1.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7570 -59.4363 -69.8424 -0.4074 0.3005 0.1558

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