GENERAL INFO

Title: 000257932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O
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: -845.827818713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0583 0.0650 0.9093 1.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2242 -112.6663 -119.9378 0.2975 -1.9970 -0.0458

JOB |

Energies

Energy Value Units
SCF Done: -845.827821533 Eh
Zero-point correction 0.294046 Eh
Thermal correction to Energy 0.309567 Eh
Thermal correction to Enthalpy 0.310511 Eh
Thermal correction to Gibbs Free Energy 0.251474 Eh
Sum of electronic and zero-point Energies -845.533776 Eh
Sum of electronic and thermal Energies -845.518255 Eh
Sum of electronic and thermal Enthalpies -845.517310 Eh
Sum of electronic and thermal Free Energies -845.576347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0543 0.0565 -0.9145 1.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0724 -112.6661 -119.9057 -0.2761 -2.1261 -0.0804

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