GENERAL INFO

Title: 000056902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36220
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: -971.854761927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7073 -3.2737 -0.0121 3.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1883 -114.2269 -123.0441 -20.6471 -0.4574 -1.3767

JOB |

Energies

Energy Value Units
SCF Done: -971.854763530 Eh
Zero-point correction 0.253833 Eh
Thermal correction to Energy 0.272219 Eh
Thermal correction to Enthalpy 0.273163 Eh
Thermal correction to Gibbs Free Energy 0.206380 Eh
Sum of electronic and zero-point Energies -971.600931 Eh
Sum of electronic and thermal Energies -971.582544 Eh
Sum of electronic and thermal Enthalpies -971.581600 Eh
Sum of electronic and thermal Free Energies -971.648384 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7843 3.2324 -0.0274 3.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4584 -113.1220 -123.0549 -20.1550 0.5829 1.3277

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