GENERAL INFO

Title: 000093204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -912.942556947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9115 0.2362 -2.8511 3.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7909 -106.7606 -116.2269 1.7427 -3.7379 -9.5475

JOB |

Energies

Energy Value Units
SCF Done: -912.942509515 Eh
Zero-point correction 0.249857 Eh
Thermal correction to Energy 0.268653 Eh
Thermal correction to Enthalpy 0.269597 Eh
Thermal correction to Gibbs Free Energy 0.198233 Eh
Sum of electronic and zero-point Energies -912.692652 Eh
Sum of electronic and thermal Energies -912.673857 Eh
Sum of electronic and thermal Enthalpies -912.672913 Eh
Sum of electronic and thermal Free Energies -912.744276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8043 -0.3623 -2.9071 3.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5412 -103.5668 -118.4671 6.1826 -0.0532 7.7865

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