GENERAL INFO

Title: 000228980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141930
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: -541.361282759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6359 -1.7504 0.5419 3.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8480 -76.6814 -79.7317 9.8435 -5.6614 -0.9332

JOB |

Energies

Energy Value Units
SCF Done: -541.361239188 Eh
Zero-point correction 0.244683 Eh
Thermal correction to Energy 0.259088 Eh
Thermal correction to Enthalpy 0.260032 Eh
Thermal correction to Gibbs Free Energy 0.201662 Eh
Sum of electronic and zero-point Energies -541.116556 Eh
Sum of electronic and thermal Energies -541.102151 Eh
Sum of electronic and thermal Enthalpies -541.101207 Eh
Sum of electronic and thermal Free Energies -541.159577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7780 -1.5549 -0.4160 3.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1796 -74.5162 -79.9844 -8.7528 -4.7170 1.0049

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