GENERAL INFO

Title: 000279009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO2
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: -859.709789572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7188 2.1207 0.0094 2.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9271 -125.6876 -118.8429 -6.1596 0.8801 3.2725

JOB |

Energies

Energy Value Units
SCF Done: -859.709794411 Eh
Zero-point correction 0.253594 Eh
Thermal correction to Energy 0.270070 Eh
Thermal correction to Enthalpy 0.271014 Eh
Thermal correction to Gibbs Free Energy 0.207999 Eh
Sum of electronic and zero-point Energies -859.456201 Eh
Sum of electronic and thermal Energies -859.439724 Eh
Sum of electronic and thermal Enthalpies -859.438780 Eh
Sum of electronic and thermal Free Energies -859.501796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6993 -2.1129 0.3159 2.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0599 -124.4380 -120.0405 5.5773 -2.1109 4.2525

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