GENERAL INFO

Title: 000141227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -806.571792730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6127 -0.0622 0.6455 1.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8807 -105.9954 -113.8847 -0.9667 -1.7589 1.3988

JOB |

Energies

Energy Value Units
SCF Done: -806.571797707 Eh
Zero-point correction 0.267391 Eh
Thermal correction to Energy 0.282696 Eh
Thermal correction to Enthalpy 0.283640 Eh
Thermal correction to Gibbs Free Energy 0.224192 Eh
Sum of electronic and zero-point Energies -806.304407 Eh
Sum of electronic and thermal Energies -806.289102 Eh
Sum of electronic and thermal Enthalpies -806.288158 Eh
Sum of electronic and thermal Free Energies -806.347605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6174 0.1367 -0.6218 1.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6378 -106.0631 -113.9513 0.9163 1.7008 1.2070

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