GENERAL INFO

Title: 000175327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 4
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: -971.883789072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4664 -0.6090 0.6775 1.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3803 -109.1109 -118.5101 1.2403 -5.5592 -1.3813

JOB |

Energies

Energy Value Units
SCF Done: -971.883815135 Eh
Zero-point correction 0.253682 Eh
Thermal correction to Energy 0.272197 Eh
Thermal correction to Enthalpy 0.273141 Eh
Thermal correction to Gibbs Free Energy 0.204288 Eh
Sum of electronic and zero-point Energies -971.630133 Eh
Sum of electronic and thermal Energies -971.611618 Eh
Sum of electronic and thermal Enthalpies -971.610674 Eh
Sum of electronic and thermal Free Energies -971.679527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4133 0.7969 0.4917 1.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9668 -109.4713 -118.7466 2.0358 4.6030 -1.6979

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