GENERAL INFO

Title: 000057145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36104
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: -808.144061847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2101 0.1792 -3.6142 7.1875

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9845 -106.4025 -110.3132 -3.3791 8.6798 -8.5780

JOB |

Energies

Energy Value Units
SCF Done: -808.143975064 Eh
Zero-point correction 0.313703 Eh
Thermal correction to Energy 0.332106 Eh
Thermal correction to Enthalpy 0.333051 Eh
Thermal correction to Gibbs Free Energy 0.268782 Eh
Sum of electronic and zero-point Energies -807.830273 Eh
Sum of electronic and thermal Energies -807.811869 Eh
Sum of electronic and thermal Enthalpies -807.810924 Eh
Sum of electronic and thermal Free Energies -807.875193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3351 2.0717 2.6902 7.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7734 -101.3580 -114.9024 7.9731 6.2171 4.0452

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