GENERAL INFO

Title: 000017102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 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: -821.620288320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0723 2.7580 2.0202 3.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7062 -103.7474 -113.8105 12.2664 8.4367 0.7600

JOB |

Energies

Energy Value Units
SCF Done: -821.620286600 Eh
Zero-point correction 0.246843 Eh
Thermal correction to Energy 0.262645 Eh
Thermal correction to Enthalpy 0.263589 Eh
Thermal correction to Gibbs Free Energy 0.203389 Eh
Sum of electronic and zero-point Energies -821.373444 Eh
Sum of electronic and thermal Energies -821.357642 Eh
Sum of electronic and thermal Enthalpies -821.356697 Eh
Sum of electronic and thermal Free Energies -821.416898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0838 2.7306 2.0566 3.4195

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7815 -103.4721 -113.9229 11.7279 8.1527 0.9086

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