GENERAL INFO

Title: 000258002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2
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: -920.933536812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 -1.5770 0.3686 1.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9964 -130.2476 -129.4335 -0.1190 0.1145 10.1536

JOB |

Energies

Energy Value Units
SCF Done: -920.933523599 Eh
Zero-point correction 0.297965 Eh
Thermal correction to Energy 0.316449 Eh
Thermal correction to Enthalpy 0.317393 Eh
Thermal correction to Gibbs Free Energy 0.247796 Eh
Sum of electronic and zero-point Energies -920.635558 Eh
Sum of electronic and thermal Energies -920.617074 Eh
Sum of electronic and thermal Enthalpies -920.616130 Eh
Sum of electronic and thermal Free Energies -920.685728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -1.5596 0.4385 1.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9953 -129.2699 -130.3578 0.0159 -0.0230 10.1725

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