GENERAL INFO

Title: 000271583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O
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: -806.552888998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7552 0.5723 -0.7059 1.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8380 -109.0168 -113.0798 -0.5951 -6.0197 6.5743

JOB |

Energies

Energy Value Units
SCF Done: -806.552880264 Eh
Zero-point correction 0.268394 Eh
Thermal correction to Energy 0.283249 Eh
Thermal correction to Enthalpy 0.284193 Eh
Thermal correction to Gibbs Free Energy 0.226368 Eh
Sum of electronic and zero-point Energies -806.284486 Eh
Sum of electronic and thermal Energies -806.269631 Eh
Sum of electronic and thermal Enthalpies -806.268687 Eh
Sum of electronic and thermal Free Energies -806.326513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8273 -0.4292 -0.7260 1.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1582 -106.9190 -115.8755 -2.0659 4.7254 -5.5981

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