GENERAL INFO

Title: 000182261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -805.808344048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5469 -2.9491 6.6734 7.7278

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8461 -93.3481 -112.7066 -3.3724 -7.8612 6.4105

JOB |

Energies

Energy Value Units
SCF Done: -805.808316252 Eh
Zero-point correction 0.272571 Eh
Thermal correction to Energy 0.289152 Eh
Thermal correction to Enthalpy 0.290096 Eh
Thermal correction to Gibbs Free Energy 0.228784 Eh
Sum of electronic and zero-point Energies -805.535745 Eh
Sum of electronic and thermal Energies -805.519165 Eh
Sum of electronic and thermal Enthalpies -805.518220 Eh
Sum of electronic and thermal Free Energies -805.579533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7166 2.9849 -6.5904 7.7280

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1587 -93.3693 -112.8427 2.4416 7.3708 7.1206

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