GENERAL INFO

Title: 000091287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59174
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: -809.420694105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0734 0.7851 -1.5208 2.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4070 -106.1591 -112.8397 7.1008 9.0218 -2.8152

JOB |

Energies

Energy Value Units
SCF Done: -809.420688807 Eh
Zero-point correction 0.338498 Eh
Thermal correction to Energy 0.358620 Eh
Thermal correction to Enthalpy 0.359564 Eh
Thermal correction to Gibbs Free Energy 0.284091 Eh
Sum of electronic and zero-point Energies -809.082191 Eh
Sum of electronic and thermal Energies -809.062069 Eh
Sum of electronic and thermal Enthalpies -809.061124 Eh
Sum of electronic and thermal Free Energies -809.136598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0473 -1.5756 0.7443 2.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4118 -106.0581 -113.4791 0.2781 -11.3022 2.6727

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