GENERAL INFO

Title: 000111143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.505346147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2181 -2.5691 0.5550 6.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0961 -77.0438 -80.7267 -15.8561 3.8478 -1.3326

JOB |

Energies

Energy Value Units
SCF Done: -542.505339639 Eh
Zero-point correction 0.264073 Eh
Thermal correction to Energy 0.280262 Eh
Thermal correction to Enthalpy 0.281206 Eh
Thermal correction to Gibbs Free Energy 0.218250 Eh
Sum of electronic and zero-point Energies -542.241266 Eh
Sum of electronic and thermal Energies -542.225078 Eh
Sum of electronic and thermal Enthalpies -542.224133 Eh
Sum of electronic and thermal Free Energies -542.287089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1433 2.7621 0.4526 6.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2732 -78.0655 -80.6289 -17.3091 -3.2182 1.4803

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