GENERAL INFO

Title: 000296860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189425
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: -845.837415723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3018 -2.4435 3.3863 4.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1354 -119.4455 -125.5643 -9.4809 0.1319 3.9751

JOB |

Energies

Energy Value Units
SCF Done: -845.837384178 Eh
Zero-point correction 0.294907 Eh
Thermal correction to Energy 0.311218 Eh
Thermal correction to Enthalpy 0.312162 Eh
Thermal correction to Gibbs Free Energy 0.250110 Eh
Sum of electronic and zero-point Energies -845.542477 Eh
Sum of electronic and thermal Energies -845.526166 Eh
Sum of electronic and thermal Enthalpies -845.525222 Eh
Sum of electronic and thermal Free Energies -845.587274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1212 -3.7131 2.0225 4.3743

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5816 -124.1625 -122.3104 -6.3570 -2.8533 4.6496

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