GENERAL INFO

Title: 000282101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O3
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: -958.039232410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7816 2.5889 4.1324 5.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7738 -121.4825 -137.3479 11.1439 -1.7843 0.8454

JOB |

Energies

Energy Value Units
SCF Done: -958.039204829 Eh
Zero-point correction 0.295889 Eh
Thermal correction to Energy 0.314963 Eh
Thermal correction to Enthalpy 0.315907 Eh
Thermal correction to Gibbs Free Energy 0.248481 Eh
Sum of electronic and zero-point Energies -957.743316 Eh
Sum of electronic and thermal Energies -957.724242 Eh
Sum of electronic and thermal Enthalpies -957.723298 Eh
Sum of electronic and thermal Free Energies -957.790724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5926 -2.7775 -4.0867 5.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7539 -123.5762 -137.0031 -10.4474 1.7383 0.1861

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