GENERAL INFO

Title: 000062186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44484
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: -847.167972913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9785 0.6526 0.7265 1.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0384 -113.5688 -116.2221 0.6770 6.0446 -0.5612

JOB |

Energies

Energy Value Units
SCF Done: -847.168003491 Eh
Zero-point correction 0.329857 Eh
Thermal correction to Energy 0.348655 Eh
Thermal correction to Enthalpy 0.349599 Eh
Thermal correction to Gibbs Free Energy 0.281190 Eh
Sum of electronic and zero-point Energies -846.838147 Eh
Sum of electronic and thermal Energies -846.819349 Eh
Sum of electronic and thermal Enthalpies -846.818405 Eh
Sum of electronic and thermal Free Energies -846.886814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9954 0.5688 0.7726 1.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0125 -113.4838 -116.1292 -0.0945 5.9037 -0.2008

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