GENERAL INFO

Title: 000186554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112445
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: -845.871271160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0983 -0.0940 1.4590 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8591 -107.1467 -129.8273 0.5470 11.3295 0.1104

JOB |

Energies

Energy Value Units
SCF Done: -845.871289333 Eh
Zero-point correction 0.299508 Eh
Thermal correction to Energy 0.314741 Eh
Thermal correction to Enthalpy 0.315685 Eh
Thermal correction to Gibbs Free Energy 0.257870 Eh
Sum of electronic and zero-point Energies -845.571782 Eh
Sum of electronic and thermal Energies -845.556548 Eh
Sum of electronic and thermal Enthalpies -845.555604 Eh
Sum of electronic and thermal Free Energies -845.613419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0986 -0.1105 -1.4576 1.8286

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5501 -107.1436 -129.7693 -0.3960 11.1024 -0.3362

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