GENERAL INFO

Title: 000105644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86691
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: -540.167721103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0735 -1.2085 2.1273 2.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2968 -75.6380 -81.5964 -4.4429 8.7684 4.0516

JOB |

Energies

Energy Value Units
SCF Done: -540.167778484 Eh
Zero-point correction 0.226113 Eh
Thermal correction to Energy 0.237819 Eh
Thermal correction to Enthalpy 0.238763 Eh
Thermal correction to Gibbs Free Energy 0.187430 Eh
Sum of electronic and zero-point Energies -539.941665 Eh
Sum of electronic and thermal Energies -539.929959 Eh
Sum of electronic and thermal Enthalpies -539.929015 Eh
Sum of electronic and thermal Free Energies -539.980348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0877 1.5071 -1.9267 2.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3963 -75.8748 -81.1059 6.3148 -7.7063 4.3635

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