GENERAL INFO

Title: 000151292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 2
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: -846.071329036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7447 -2.3506 0.0916 2.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2130 -110.0368 -118.4877 15.9581 -0.3536 0.1578

JOB |

Energies

Energy Value Units
SCF Done: -846.071327306 Eh
Zero-point correction 0.308048 Eh
Thermal correction to Energy 0.326594 Eh
Thermal correction to Enthalpy 0.327539 Eh
Thermal correction to Gibbs Free Energy 0.260509 Eh
Sum of electronic and zero-point Energies -845.763280 Eh
Sum of electronic and thermal Energies -845.744733 Eh
Sum of electronic and thermal Enthalpies -845.743789 Eh
Sum of electronic and thermal Free Energies -845.810819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7210 2.3698 0.0065 2.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4013 -109.3849 -118.4624 -16.0952 -0.0071 -0.0196

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