GENERAL INFO

Title: 000229353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.366128317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2147 -0.0823 2.6427 2.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0128 -79.9673 -78.4512 0.5885 -7.0182 4.8143

JOB |

Energies

Energy Value Units
SCF Done: -541.366140156 Eh
Zero-point correction 0.245846 Eh
Thermal correction to Energy 0.259800 Eh
Thermal correction to Enthalpy 0.260745 Eh
Thermal correction to Gibbs Free Energy 0.203324 Eh
Sum of electronic and zero-point Energies -541.120294 Eh
Sum of electronic and thermal Energies -541.106340 Eh
Sum of electronic and thermal Enthalpies -541.105396 Eh
Sum of electronic and thermal Free Energies -541.162816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2364 -0.8832 -2.4813 2.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6113 -82.1576 -75.8200 -0.4397 -4.3616 -6.0288

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