GENERAL INFO

Title: 000155173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96231
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: -808.182931167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4988 2.9807 -0.9733 4.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4170 -102.1587 -113.5470 6.1011 -28.4690 3.5129

JOB |

Energies

Energy Value Units
SCF Done: -808.182890787 Eh
Zero-point correction 0.316075 Eh
Thermal correction to Energy 0.334561 Eh
Thermal correction to Enthalpy 0.335505 Eh
Thermal correction to Gibbs Free Energy 0.267415 Eh
Sum of electronic and zero-point Energies -807.866816 Eh
Sum of electronic and thermal Energies -807.848330 Eh
Sum of electronic and thermal Enthalpies -807.847386 Eh
Sum of electronic and thermal Free Energies -807.915476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5953 -0.1725 3.0513 4.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1639 -107.1779 -105.0941 23.3801 14.5064 -4.7115

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