GENERAL INFO

Title: 000047975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -973.121285484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6732 0.7237 1.6216 1.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7712 -117.2166 -125.1645 4.6520 -16.2286 -1.8384

JOB |

Energies

Energy Value Units
SCF Done: -973.121284596 Eh
Zero-point correction 0.278419 Eh
Thermal correction to Energy 0.297043 Eh
Thermal correction to Enthalpy 0.297987 Eh
Thermal correction to Gibbs Free Energy 0.229558 Eh
Sum of electronic and zero-point Energies -972.842866 Eh
Sum of electronic and thermal Energies -972.824242 Eh
Sum of electronic and thermal Enthalpies -972.823298 Eh
Sum of electronic and thermal Free Energies -972.891726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6602 -1.7285 -0.4265 1.8988

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4790 -124.0127 -119.5069 10.0504 11.7227 -3.6030

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