GENERAL INFO

Title: 000154223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 3
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: -808.204393736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3534 0.0657 2.3654 2.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1900 -98.7008 -107.8504 10.8734 3.6737 -7.6672

JOB |

Energies

Energy Value Units
SCF Done: -808.204396102 Eh
Zero-point correction 0.313792 Eh
Thermal correction to Energy 0.334093 Eh
Thermal correction to Enthalpy 0.335037 Eh
Thermal correction to Gibbs Free Energy 0.260470 Eh
Sum of electronic and zero-point Energies -807.890604 Eh
Sum of electronic and thermal Energies -807.870303 Eh
Sum of electronic and thermal Enthalpies -807.869359 Eh
Sum of electronic and thermal Free Energies -807.943926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3505 0.1291 -2.3633 2.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7376 -99.5276 -107.5359 -10.9915 3.2178 8.0945

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