GENERAL INFO

Title: 000030833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20598
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: -845.816732252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5542 0.0004 -1.5835 1.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2854 -115.2470 -114.6060 -0.0007 3.3973 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -845.816730777 Eh
Zero-point correction 0.295640 Eh
Thermal correction to Energy 0.312318 Eh
Thermal correction to Enthalpy 0.313262 Eh
Thermal correction to Gibbs Free Energy 0.249733 Eh
Sum of electronic and zero-point Energies -845.521091 Eh
Sum of electronic and thermal Energies -845.504413 Eh
Sum of electronic and thermal Enthalpies -845.503468 Eh
Sum of electronic and thermal Free Energies -845.566998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5840 0.0001 -1.5727 1.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2809 -115.2469 -114.8847 -0.0005 3.1573 0.0002

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