GENERAL INFO

Title: 000096398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64335
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: -540.151419534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0754 -2.6873 0.6714 3.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8589 -75.7385 -79.6333 -7.3420 1.1528 -0.6799

JOB |

Energies

Energy Value Units
SCF Done: -540.151452242 Eh
Zero-point correction 0.223884 Eh
Thermal correction to Energy 0.236766 Eh
Thermal correction to Enthalpy 0.237710 Eh
Thermal correction to Gibbs Free Energy 0.183673 Eh
Sum of electronic and zero-point Energies -539.927568 Eh
Sum of electronic and thermal Energies -539.914686 Eh
Sum of electronic and thermal Enthalpies -539.913742 Eh
Sum of electronic and thermal Free Energies -539.967779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0732 -2.7672 0.1494 3.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9391 -75.7749 -79.7888 7.5315 -0.3743 0.2613

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