GENERAL INFO

Title: 000069086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 2
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: -804.421839131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5965 2.0213 -0.8684 2.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6715 -101.4808 -116.1509 4.9628 -0.1711 -0.8898

JOB |

Energies

Energy Value Units
SCF Done: -804.421744965 Eh
Zero-point correction 0.237664 Eh
Thermal correction to Energy 0.251487 Eh
Thermal correction to Enthalpy 0.252432 Eh
Thermal correction to Gibbs Free Energy 0.196179 Eh
Sum of electronic and zero-point Energies -804.184081 Eh
Sum of electronic and thermal Energies -804.170258 Eh
Sum of electronic and thermal Enthalpies -804.169313 Eh
Sum of electronic and thermal Free Energies -804.225566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5380 2.1365 0.5847 2.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9823 -100.9663 -116.1181 -5.3219 0.1758 -1.0831

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