GENERAL INFO

Title: 000099962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63114
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: -808.147258681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7411 3.0865 1.2169 5.7866

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0623 -101.8394 -105.3808 12.8931 11.9083 -4.3367

JOB |

Energies

Energy Value Units
SCF Done: -808.147220771 Eh
Zero-point correction 0.316886 Eh
Thermal correction to Energy 0.334537 Eh
Thermal correction to Enthalpy 0.335481 Eh
Thermal correction to Gibbs Free Energy 0.272486 Eh
Sum of electronic and zero-point Energies -807.830335 Eh
Sum of electronic and thermal Energies -807.812684 Eh
Sum of electronic and thermal Enthalpies -807.811740 Eh
Sum of electronic and thermal Free Energies -807.874734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6791 -3.1437 1.3076 5.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3899 -102.1709 -105.6147 13.5563 -12.3096 4.4624

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