GENERAL INFO

Title: 000133152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68508
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: -913.092271339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3164 -0.2634 -0.8253 1.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5071 -117.7659 -113.1513 -0.5888 -12.0227 -1.3003

JOB |

Energies

Energy Value Units
SCF Done: -913.092218727 Eh
Zero-point correction 0.254087 Eh
Thermal correction to Energy 0.271986 Eh
Thermal correction to Enthalpy 0.272930 Eh
Thermal correction to Gibbs Free Energy 0.207709 Eh
Sum of electronic and zero-point Energies -912.838132 Eh
Sum of electronic and thermal Energies -912.820233 Eh
Sum of electronic and thermal Enthalpies -912.819289 Eh
Sum of electronic and thermal Free Energies -912.884510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2730 -0.3745 0.8495 1.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7112 -118.0460 -111.5218 2.3699 -12.2914 0.4775

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