GENERAL INFO

Title: 000184103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 4
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: -1036.77642437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6539 5.3669 -2.8840 6.6456

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3616 -144.0032 -143.8861 -13.4913 16.4593 -0.5844

JOB |

Energies

Energy Value Units
SCF Done: -1036.77638851 Eh
Zero-point correction 0.367431 Eh
Thermal correction to Energy 0.389270 Eh
Thermal correction to Enthalpy 0.390214 Eh
Thermal correction to Gibbs Free Energy 0.317561 Eh
Sum of electronic and zero-point Energies -1036.408957 Eh
Sum of electronic and thermal Energies -1036.387119 Eh
Sum of electronic and thermal Enthalpies -1036.386175 Eh
Sum of electronic and thermal Free Energies -1036.458828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7036 -5.8017 -1.7863 6.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4794 -143.4177 -144.1007 -16.5402 -13.3570 0.7674

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