GENERAL INFO

Title: 000276438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
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: -847.248549626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0533 -0.6853 0.0529 2.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6755 -107.9255 -119.0759 -21.3641 -0.4064 0.8269

JOB |

Energies

Energy Value Units
SCF Done: -847.248545902 Eh
Zero-point correction 0.333170 Eh
Thermal correction to Energy 0.350493 Eh
Thermal correction to Enthalpy 0.351437 Eh
Thermal correction to Gibbs Free Energy 0.289092 Eh
Sum of electronic and zero-point Energies -846.915376 Eh
Sum of electronic and thermal Energies -846.898053 Eh
Sum of electronic and thermal Enthalpies -846.897108 Eh
Sum of electronic and thermal Free Energies -846.959454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0504 0.6939 -0.0446 2.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2887 -108.1152 -119.0355 21.4088 0.8086 1.0743

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