GENERAL INFO

Title: 000057838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -805.240575021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5443 0.9557 0.3751 3.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0246 -96.5948 -120.6801 3.1261 0.8330 2.1528

JOB |

Energies

Energy Value Units
SCF Done: -805.240564250 Eh
Zero-point correction 0.243386 Eh
Thermal correction to Energy 0.258306 Eh
Thermal correction to Enthalpy 0.259250 Eh
Thermal correction to Gibbs Free Energy 0.202162 Eh
Sum of electronic and zero-point Energies -804.997179 Eh
Sum of electronic and thermal Energies -804.982258 Eh
Sum of electronic and thermal Enthalpies -804.981314 Eh
Sum of electronic and thermal Free Energies -805.038402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5511 -0.9369 -0.3596 3.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1565 -96.5212 -120.8223 -3.1232 -0.8129 1.2748

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