GENERAL INFO

Title: 000253613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O
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: -844.623954758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4101 1.0354 0.1019 1.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1902 -109.5078 -122.5843 -1.4233 2.9285 6.8750

JOB |

Energies

Energy Value Units
SCF Done: -844.623951762 Eh
Zero-point correction 0.273849 Eh
Thermal correction to Energy 0.289647 Eh
Thermal correction to Enthalpy 0.290591 Eh
Thermal correction to Gibbs Free Energy 0.229544 Eh
Sum of electronic and zero-point Energies -844.350103 Eh
Sum of electronic and thermal Energies -844.334305 Eh
Sum of electronic and thermal Enthalpies -844.333361 Eh
Sum of electronic and thermal Free Energies -844.394408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2162 1.0947 0.0762 1.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3322 -107.1164 -124.8500 1.0761 3.1070 -3.5566

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