GENERAL INFO

Title: 000160762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -847.216217760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9451 -2.5392 -1.1333 4.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7663 -111.0541 -116.1148 12.5419 2.7089 -1.5537

JOB |

Energies

Energy Value Units
SCF Done: -847.216220818 Eh
Zero-point correction 0.333151 Eh
Thermal correction to Energy 0.350370 Eh
Thermal correction to Enthalpy 0.351314 Eh
Thermal correction to Gibbs Free Energy 0.288703 Eh
Sum of electronic and zero-point Energies -846.883070 Eh
Sum of electronic and thermal Energies -846.865851 Eh
Sum of electronic and thermal Enthalpies -846.864906 Eh
Sum of electronic and thermal Free Energies -846.927518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9782 2.4708 1.1687 4.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7224 -111.5905 -116.1439 -13.3718 -2.0789 -1.5762

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