GENERAL INFO

Title: 000282418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O2
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: -919.802255461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6934 -1.4391 0.2404 2.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3321 -107.8379 -132.4889 9.0450 -0.7673 2.3933

JOB |

Energies

Energy Value Units
SCF Done: -919.802239870 Eh
Zero-point correction 0.278439 Eh
Thermal correction to Energy 0.295506 Eh
Thermal correction to Enthalpy 0.296450 Eh
Thermal correction to Gibbs Free Energy 0.233213 Eh
Sum of electronic and zero-point Energies -919.523801 Eh
Sum of electronic and thermal Energies -919.506734 Eh
Sum of electronic and thermal Enthalpies -919.505790 Eh
Sum of electronic and thermal Free Energies -919.569027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5990 -1.5245 -0.3434 2.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7197 -108.8102 -132.5256 -8.7519 -2.2016 0.5374

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