GENERAL INFO

Title: 000039404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -835.647506105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4979 6.1215 0.9614 6.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6112 -96.6593 -101.8127 8.9322 -8.1892 1.8664

JOB |

Energies

Energy Value Units
SCF Done: -835.647494010 Eh
Zero-point correction 0.218997 Eh
Thermal correction to Energy 0.235566 Eh
Thermal correction to Enthalpy 0.236510 Eh
Thermal correction to Gibbs Free Energy 0.171652 Eh
Sum of electronic and zero-point Energies -835.428497 Eh
Sum of electronic and thermal Energies -835.411928 Eh
Sum of electronic and thermal Enthalpies -835.410984 Eh
Sum of electronic and thermal Free Energies -835.475842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5153 6.0747 -1.1864 6.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9547 -96.4495 -101.2790 -9.8826 -7.0755 -1.8475

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