GENERAL INFO

Title: 000288188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O2
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: -882.902103742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3786 -4.2199 2.4979 5.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9135 -122.1894 -116.2345 1.5020 4.9697 -3.0853

JOB |

Energies

Energy Value Units
SCF Done: -882.902004456 Eh
Zero-point correction 0.292991 Eh
Thermal correction to Energy 0.310722 Eh
Thermal correction to Enthalpy 0.311666 Eh
Thermal correction to Gibbs Free Energy 0.245047 Eh
Sum of electronic and zero-point Energies -882.609013 Eh
Sum of electronic and thermal Energies -882.591283 Eh
Sum of electronic and thermal Enthalpies -882.590339 Eh
Sum of electronic and thermal Free Energies -882.656958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9508 4.3135 1.8805 5.0939

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2215 -119.9136 -117.3722 2.4153 -5.4484 3.1965

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