GENERAL INFO

Title: 000243842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147388
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: -882.893730138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.0947 0.0034 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9329 -123.2927 -110.6180 0.0000 -0.0025 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -882.893730141 Eh
Zero-point correction 0.290474 Eh
Thermal correction to Energy 0.307511 Eh
Thermal correction to Enthalpy 0.308455 Eh
Thermal correction to Gibbs Free Energy 0.245104 Eh
Sum of electronic and zero-point Energies -882.603256 Eh
Sum of electronic and thermal Energies -882.586219 Eh
Sum of electronic and thermal Enthalpies -882.585275 Eh
Sum of electronic and thermal Free Energies -882.648627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.0947 -0.0013 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9329 -123.7842 -110.6181 0.0000 0.0023 0.0154

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