GENERAL INFO

Title: 000044295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28850
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: -806.588069490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9635 -0.1590 -0.0895 1.9720

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3219 -101.0595 -124.3848 4.0123 2.3419 0.1326

JOB |

Energies

Energy Value Units
SCF Done: -806.588082431 Eh
Zero-point correction 0.268941 Eh
Thermal correction to Energy 0.283972 Eh
Thermal correction to Enthalpy 0.284916 Eh
Thermal correction to Gibbs Free Energy 0.227081 Eh
Sum of electronic and zero-point Energies -806.319142 Eh
Sum of electronic and thermal Energies -806.304111 Eh
Sum of electronic and thermal Enthalpies -806.303166 Eh
Sum of electronic and thermal Free Energies -806.361002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9713 -0.0418 0.0182 1.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8567 -101.4809 -124.5172 2.8542 -0.0580 0.0073

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