GENERAL INFO

Title: 000283128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180440
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: -806.584938083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9009 1.0278 -1.9696 2.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1703 -111.8044 -114.7817 -8.1157 4.3686 -3.5997

JOB |

Energies

Energy Value Units
SCF Done: -806.584953721 Eh
Zero-point correction 0.268285 Eh
Thermal correction to Energy 0.283409 Eh
Thermal correction to Enthalpy 0.284354 Eh
Thermal correction to Gibbs Free Energy 0.225196 Eh
Sum of electronic and zero-point Energies -806.316669 Eh
Sum of electronic and thermal Energies -806.301544 Eh
Sum of electronic and thermal Enthalpies -806.300600 Eh
Sum of electronic and thermal Free Energies -806.359758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6822 -2.1084 0.9145 2.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3189 -110.9030 -117.4345 7.2230 1.3472 0.5777

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