GENERAL INFO

Title: 000252722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158966
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: -919.801774651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5645 1.5235 -0.1700 1.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9692 -115.1698 -131.5617 -6.3706 -2.4532 4.6021

JOB |

Energies

Energy Value Units
SCF Done: -919.801777897 Eh
Zero-point correction 0.278421 Eh
Thermal correction to Energy 0.295466 Eh
Thermal correction to Enthalpy 0.296410 Eh
Thermal correction to Gibbs Free Energy 0.233080 Eh
Sum of electronic and zero-point Energies -919.523357 Eh
Sum of electronic and thermal Energies -919.506312 Eh
Sum of electronic and thermal Enthalpies -919.505367 Eh
Sum of electronic and thermal Free Energies -919.568698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5696 -1.4931 -0.3384 1.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6206 -114.2358 -132.4998 -6.4236 -0.2396 -1.6894

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