GENERAL INFO

Title: 000266864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165573
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: -882.881867640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4260 2.6781 -0.2434 2.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3808 -116.0926 -117.6938 10.3281 -1.9532 -1.6651

JOB |

Energies

Energy Value Units
SCF Done: -882.881871319 Eh
Zero-point correction 0.292213 Eh
Thermal correction to Energy 0.309956 Eh
Thermal correction to Enthalpy 0.310900 Eh
Thermal correction to Gibbs Free Energy 0.244257 Eh
Sum of electronic and zero-point Energies -882.589659 Eh
Sum of electronic and thermal Energies -882.571916 Eh
Sum of electronic and thermal Enthalpies -882.570971 Eh
Sum of electronic and thermal Free Energies -882.637614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4896 -2.4076 1.1730 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9697 -115.6642 -119.0113 9.4490 -3.4432 0.4848

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