GENERAL INFO

Title: 000103816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83467
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: -772.098007536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3483 0.7938 0.8650 1.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1028 -101.9399 -114.9329 8.6852 2.7310 -1.1077

JOB |

Energies

Energy Value Units
SCF Done: -772.098020235 Eh
Zero-point correction 0.326203 Eh
Thermal correction to Energy 0.343644 Eh
Thermal correction to Enthalpy 0.344588 Eh
Thermal correction to Gibbs Free Energy 0.282261 Eh
Sum of electronic and zero-point Energies -771.771817 Eh
Sum of electronic and thermal Energies -771.754377 Eh
Sum of electronic and thermal Enthalpies -771.753432 Eh
Sum of electronic and thermal Free Energies -771.815760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3664 -0.7827 0.8675 1.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1918 -101.8238 -114.8348 8.6105 -2.8764 0.7160

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