GENERAL INFO

Title: 000194030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -886.453356128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5676 1.2098 -0.3137 3.7802

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7269 -125.5100 -120.4819 -10.6561 -18.6994 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -886.453274198 Eh
Zero-point correction 0.357478 Eh
Thermal correction to Energy 0.377840 Eh
Thermal correction to Enthalpy 0.378784 Eh
Thermal correction to Gibbs Free Energy 0.308553 Eh
Sum of electronic and zero-point Energies -886.095796 Eh
Sum of electronic and thermal Energies -886.075435 Eh
Sum of electronic and thermal Enthalpies -886.074490 Eh
Sum of electronic and thermal Free Energies -886.144721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5661 1.1084 -0.5801 3.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5674 -125.4325 -121.0597 -15.2188 -15.3818 1.0881

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