GENERAL INFO

Title: 000186553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -885.118095428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1602 1.0395 1.0399 2.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8795 -117.0491 -135.2966 -0.2845 -4.7899 -1.4998

JOB |

Energies

Energy Value Units
SCF Done: -885.118081237 Eh
Zero-point correction 0.326824 Eh
Thermal correction to Energy 0.343579 Eh
Thermal correction to Enthalpy 0.344524 Eh
Thermal correction to Gibbs Free Energy 0.283778 Eh
Sum of electronic and zero-point Energies -884.791257 Eh
Sum of electronic and thermal Energies -884.774502 Eh
Sum of electronic and thermal Enthalpies -884.773558 Eh
Sum of electronic and thermal Free Energies -884.834303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1625 -1.0384 -1.0361 2.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6158 -117.0454 -135.3495 0.0812 4.4529 -1.3612

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