GENERAL INFO

Title: 000132242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 3
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: -997.264312790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5681 -3.2501 -1.1135 3.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8197 -118.4917 -143.6675 14.6392 7.4731 -9.9587

JOB |

Energies

Energy Value Units
SCF Done: -997.264343479 Eh
Zero-point correction 0.325028 Eh
Thermal correction to Energy 0.344811 Eh
Thermal correction to Enthalpy 0.345756 Eh
Thermal correction to Gibbs Free Energy 0.277327 Eh
Sum of electronic and zero-point Energies -996.939316 Eh
Sum of electronic and thermal Energies -996.919532 Eh
Sum of electronic and thermal Enthalpies -996.918588 Eh
Sum of electronic and thermal Free Energies -996.987016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5346 -3.2402 -1.1579 3.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2183 -117.9134 -143.9995 14.3017 7.4973 -9.5510

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