GENERAL INFO

Title: 000110269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 1
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: -772.048185663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7982 -0.9329 1.1903 1.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1720 -111.6531 -109.7541 -0.4894 8.3413 0.8216

JOB |

Energies

Energy Value Units
SCF Done: -772.048205139 Eh
Zero-point correction 0.324901 Eh
Thermal correction to Energy 0.343101 Eh
Thermal correction to Enthalpy 0.344045 Eh
Thermal correction to Gibbs Free Energy 0.277652 Eh
Sum of electronic and zero-point Energies -771.723304 Eh
Sum of electronic and thermal Energies -771.705104 Eh
Sum of electronic and thermal Enthalpies -771.704160 Eh
Sum of electronic and thermal Free Energies -771.770553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7865 1.1613 0.9773 1.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8693 -111.6723 -110.0947 -2.4109 -7.7731 -0.2313

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