GENERAL INFO

Title: 000135390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -885.309747236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6484 -1.8099 0.6319 4.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7778 -118.7121 -129.1907 -12.4525 4.4343 -3.7599

JOB |

Energies

Energy Value Units
SCF Done: -885.309672374 Eh
Zero-point correction 0.335204 Eh
Thermal correction to Energy 0.354590 Eh
Thermal correction to Enthalpy 0.355535 Eh
Thermal correction to Gibbs Free Energy 0.286384 Eh
Sum of electronic and zero-point Energies -884.974468 Eh
Sum of electronic and thermal Energies -884.955082 Eh
Sum of electronic and thermal Enthalpies -884.954138 Eh
Sum of electronic and thermal Free Energies -885.023289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6830 1.8413 0.1739 4.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8424 -117.0913 -130.1702 13.0746 1.0989 1.7727

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