GENERAL INFO

Title: 000123545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91246
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: -913.106944213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7293 -0.5689 -0.1080 6.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5517 -120.3401 -122.5776 1.9279 0.3483 0.4886

JOB |

Energies

Energy Value Units
SCF Done: -913.106944957 Eh
Zero-point correction 0.257276 Eh
Thermal correction to Energy 0.273777 Eh
Thermal correction to Enthalpy 0.274721 Eh
Thermal correction to Gibbs Free Energy 0.212325 Eh
Sum of electronic and zero-point Energies -912.849669 Eh
Sum of electronic and thermal Energies -912.833168 Eh
Sum of electronic and thermal Enthalpies -912.832224 Eh
Sum of electronic and thermal Free Energies -912.894620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7319 -0.5436 0.0797 6.7542

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7019 -120.3330 -122.6140 -1.8027 0.2530 -0.3919

Report data Creative Commons License
This HTML file Creative Commons License