GENERAL INFO

Title: 000137492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -541.365650300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6158 1.0184 0.5595 1.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6433 -77.5202 -79.3533 0.4969 -1.4131 3.0734

JOB |

Energies

Energy Value Units
SCF Done: -541.365734037 Eh
Zero-point correction 0.250591 Eh
Thermal correction to Energy 0.262070 Eh
Thermal correction to Enthalpy 0.263015 Eh
Thermal correction to Gibbs Free Energy 0.212742 Eh
Sum of electronic and zero-point Energies -541.115143 Eh
Sum of electronic and thermal Energies -541.103664 Eh
Sum of electronic and thermal Enthalpies -541.102719 Eh
Sum of electronic and thermal Free Energies -541.152992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6102 1.1125 -0.3639 1.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0178 -76.7438 -80.2141 -0.1962 -0.8487 -2.7386

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