GENERAL INFO

Title: 000108442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85985
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: -540.142143960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8115 -1.1766 0.1155 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7988 -80.2334 -72.9329 -3.2802 0.1158 -2.7283

JOB |

Energies

Energy Value Units
SCF Done: -540.142185818 Eh
Zero-point correction 0.225918 Eh
Thermal correction to Energy 0.237620 Eh
Thermal correction to Enthalpy 0.238564 Eh
Thermal correction to Gibbs Free Energy 0.187161 Eh
Sum of electronic and zero-point Energies -539.916268 Eh
Sum of electronic and thermal Energies -539.904566 Eh
Sum of electronic and thermal Enthalpies -539.903622 Eh
Sum of electronic and thermal Free Energies -539.955025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7966 1.1720 -0.2754 2.1627

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1842 -80.8341 -72.3993 3.2591 -0.4857 -1.7447

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