GENERAL INFO

Title: 000086537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 3
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: -896.732714020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1250 0.0276 0.1584 3.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9124 -112.5968 -118.6574 -9.9653 -5.7124 3.2000

JOB |

Energies

Energy Value Units
SCF Done: -896.732681634 Eh
Zero-point correction 0.248332 Eh
Thermal correction to Energy 0.266209 Eh
Thermal correction to Enthalpy 0.267153 Eh
Thermal correction to Gibbs Free Energy 0.198263 Eh
Sum of electronic and zero-point Energies -896.484349 Eh
Sum of electronic and thermal Energies -896.466472 Eh
Sum of electronic and thermal Enthalpies -896.465528 Eh
Sum of electronic and thermal Free Energies -896.534418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1266 0.1017 0.0631 3.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6088 -111.0959 -120.1217 -11.5323 0.0526 0.0228

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