GENERAL INFO

Title: 000044147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 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: -881.521251027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3777 0.9251 1.0712 4.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3903 -101.7973 -132.5372 -7.8773 -3.0749 -2.0991

JOB |

Energies

Energy Value Units
SCF Done: -881.521292595 Eh
Zero-point correction 0.259634 Eh
Thermal correction to Energy 0.274455 Eh
Thermal correction to Enthalpy 0.275399 Eh
Thermal correction to Gibbs Free Energy 0.218297 Eh
Sum of electronic and zero-point Energies -881.261659 Eh
Sum of electronic and thermal Energies -881.246837 Eh
Sum of electronic and thermal Enthalpies -881.245893 Eh
Sum of electronic and thermal Free Energies -881.302996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4120 -0.7737 -1.0499 4.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8292 -101.2960 -132.5223 7.1952 3.2073 -2.0041

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