GENERAL INFO

Title: 000151990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -845.823586293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5353 -0.6602 -1.2000 1.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4972 -100.1594 -131.5192 4.0326 3.2545 5.0082

JOB |

Energies

Energy Value Units
SCF Done: -845.823645287 Eh
Zero-point correction 0.296629 Eh
Thermal correction to Energy 0.313247 Eh
Thermal correction to Enthalpy 0.314191 Eh
Thermal correction to Gibbs Free Energy 0.251626 Eh
Sum of electronic and zero-point Energies -845.527016 Eh
Sum of electronic and thermal Energies -845.510399 Eh
Sum of electronic and thermal Enthalpies -845.509454 Eh
Sum of electronic and thermal Free Energies -845.572020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5766 0.6229 -1.2009 1.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0994 -100.7910 -131.4736 4.0336 -3.3619 -4.8202

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