GENERAL INFO

Title: 000096399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 1
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: -540.145908505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1370 -2.6238 1.2246 3.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9806 -75.1198 -79.9600 -7.8362 2.3407 -1.2357

JOB |

Energies

Energy Value Units
SCF Done: -540.145916627 Eh
Zero-point correction 0.224749 Eh
Thermal correction to Energy 0.237434 Eh
Thermal correction to Enthalpy 0.238378 Eh
Thermal correction to Gibbs Free Energy 0.181863 Eh
Sum of electronic and zero-point Energies -539.921167 Eh
Sum of electronic and thermal Energies -539.908483 Eh
Sum of electronic and thermal Enthalpies -539.907539 Eh
Sum of electronic and thermal Free Energies -539.964054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1167 -2.9057 -0.1583 3.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9530 -75.3410 -80.1611 8.3326 -0.3278 0.1442

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