GENERAL INFO

Title: 000108443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85984
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: -540.143513020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3861 -1.3463 -0.4310 1.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0911 -76.2557 -76.4413 1.9623 -1.9361 2.6964

JOB |

Energies

Energy Value Units
SCF Done: -540.143518550 Eh
Zero-point correction 0.225733 Eh
Thermal correction to Energy 0.237473 Eh
Thermal correction to Enthalpy 0.238417 Eh
Thermal correction to Gibbs Free Energy 0.187172 Eh
Sum of electronic and zero-point Energies -539.917786 Eh
Sum of electronic and thermal Energies -539.906046 Eh
Sum of electronic and thermal Enthalpies -539.905102 Eh
Sum of electronic and thermal Free Energies -539.956346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4006 -1.3486 -0.3727 1.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4261 -76.0266 -76.6619 2.1148 -1.9822 2.6744

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