GENERAL INFO

Title: 000147291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -962.799465142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4364 -3.4712 -4.7625 6.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9924 -128.5362 -130.1031 14.2968 -2.6114 -6.7411

JOB |

Energies

Energy Value Units
SCF Done: -962.799464699 Eh
Zero-point correction 0.386759 Eh
Thermal correction to Energy 0.407133 Eh
Thermal correction to Enthalpy 0.408077 Eh
Thermal correction to Gibbs Free Energy 0.339071 Eh
Sum of electronic and zero-point Energies -962.412706 Eh
Sum of electronic and thermal Energies -962.392332 Eh
Sum of electronic and thermal Enthalpies -962.391388 Eh
Sum of electronic and thermal Free Energies -962.460393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4401 3.4648 4.7654 6.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6182 -128.2012 -130.4990 -13.6085 2.6612 -6.9060

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