GENERAL INFO

Title: 000015007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -809.433231907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2937 -2.4351 -0.2568 2.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6090 -113.3457 -111.2561 -11.4236 -1.0068 -0.4887

JOB |

Energies

Energy Value Units
SCF Done: -809.433267845 Eh
Zero-point correction 0.336967 Eh
Thermal correction to Energy 0.356843 Eh
Thermal correction to Enthalpy 0.357788 Eh
Thermal correction to Gibbs Free Energy 0.290762 Eh
Sum of electronic and zero-point Energies -809.096301 Eh
Sum of electronic and thermal Energies -809.076425 Eh
Sum of electronic and thermal Enthalpies -809.075480 Eh
Sum of electronic and thermal Free Energies -809.142506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1121 -2.5359 0.0039 2.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3342 -112.0433 -111.1770 12.3602 0.0694 0.0596

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