GENERAL INFO

Title: 000173250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -990.240158321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1668 0.2339 1.0960 4.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4146 -131.9056 -122.1961 -8.1136 1.0042 -2.2185

JOB |

Energies

Energy Value Units
SCF Done: -990.240165742 Eh
Zero-point correction 0.283698 Eh
Thermal correction to Energy 0.303775 Eh
Thermal correction to Enthalpy 0.304719 Eh
Thermal correction to Gibbs Free Energy 0.235873 Eh
Sum of electronic and zero-point Energies -989.956467 Eh
Sum of electronic and thermal Energies -989.936391 Eh
Sum of electronic and thermal Enthalpies -989.935446 Eh
Sum of electronic and thermal Free Energies -990.004293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0903 0.0900 1.3717 4.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2073 -132.2712 -122.6757 -6.6148 -0.7961 -2.0404

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