GENERAL INFO

Title: 000227390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O
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: -807.704681832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2952 0.5527 2.4892 2.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1007 -110.5206 -114.7516 0.3866 -0.7918 2.3041

JOB |

Energies

Energy Value Units
SCF Done: -807.704708840 Eh
Zero-point correction 0.288028 Eh
Thermal correction to Energy 0.304188 Eh
Thermal correction to Enthalpy 0.305132 Eh
Thermal correction to Gibbs Free Energy 0.242890 Eh
Sum of electronic and zero-point Energies -807.416681 Eh
Sum of electronic and thermal Energies -807.400521 Eh
Sum of electronic and thermal Enthalpies -807.399577 Eh
Sum of electronic and thermal Free Energies -807.461819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1577 -0.3455 -2.5394 2.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0344 -110.9310 -114.3181 -0.3874 0.3582 2.6070

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