GENERAL INFO

Title: 000250492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.185220849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1374 -1.2831 -1.9716 2.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3865 -96.3406 -111.3106 0.7876 -9.6491 -1.3782

JOB |

Energies

Energy Value Units
SCF Done: -808.185240664 Eh
Zero-point correction 0.314469 Eh
Thermal correction to Energy 0.332774 Eh
Thermal correction to Enthalpy 0.333718 Eh
Thermal correction to Gibbs Free Energy 0.267066 Eh
Sum of electronic and zero-point Energies -807.870772 Eh
Sum of electronic and thermal Energies -807.852467 Eh
Sum of electronic and thermal Enthalpies -807.851522 Eh
Sum of electronic and thermal Free Energies -807.918175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1500 -0.8207 -2.1979 2.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5715 -96.5947 -110.8424 2.7817 -9.3382 1.8715

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