GENERAL INFO

Title: 000178981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104232
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: -808.186492554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5055 -1.5181 0.0065 2.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1738 -113.7618 -110.7696 -1.4168 1.0214 5.7300

JOB |

Energies

Energy Value Units
SCF Done: -808.186479205 Eh
Zero-point correction 0.312671 Eh
Thermal correction to Energy 0.332143 Eh
Thermal correction to Enthalpy 0.333087 Eh
Thermal correction to Gibbs Free Energy 0.262833 Eh
Sum of electronic and zero-point Energies -807.873808 Eh
Sum of electronic and thermal Energies -807.854336 Eh
Sum of electronic and thermal Enthalpies -807.853392 Eh
Sum of electronic and thermal Free Energies -807.923646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3903 1.6234 -0.0435 2.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0689 -113.6998 -110.9681 0.7499 -0.5302 5.7969

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