GENERAL INFO

Title: 000218300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.642925770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4078 1.3229 -0.0892 1.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6420 -103.0376 -111.6745 5.9284 -0.6673 0.5455

JOB |

Energies

Energy Value Units
SCF Done: -805.642939619 Eh
Zero-point correction 0.260302 Eh
Thermal correction to Energy 0.275910 Eh
Thermal correction to Enthalpy 0.276854 Eh
Thermal correction to Gibbs Free Energy 0.216267 Eh
Sum of electronic and zero-point Energies -805.382638 Eh
Sum of electronic and thermal Energies -805.367030 Eh
Sum of electronic and thermal Enthalpies -805.366086 Eh
Sum of electronic and thermal Free Energies -805.426672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4258 -1.3201 -0.0210 1.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6529 -102.8597 -111.5870 5.7667 0.6285 -0.7980

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