GENERAL INFO

Title: 000151015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -923.583515851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1712 -0.6452 1.2969 3.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7845 -123.8277 -124.7523 -20.5709 -9.1360 5.2012

JOB |

Energies

Energy Value Units
SCF Done: -923.583503919 Eh
Zero-point correction 0.360111 Eh
Thermal correction to Energy 0.378914 Eh
Thermal correction to Enthalpy 0.379858 Eh
Thermal correction to Gibbs Free Energy 0.314345 Eh
Sum of electronic and zero-point Energies -923.223393 Eh
Sum of electronic and thermal Energies -923.204590 Eh
Sum of electronic and thermal Enthalpies -923.203646 Eh
Sum of electronic and thermal Free Energies -923.269159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1645 -0.6271 1.3220 3.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3631 -123.7393 -124.9649 -20.7722 -8.9142 5.0517

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