GENERAL INFO

Title: 000079338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 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: -819.692400301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3607 -0.7259 4.3508 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0979 -97.4090 -103.7027 -11.5927 -1.0622 -5.8981

JOB |

Energies

Energy Value Units
SCF Done: -819.692390585 Eh
Zero-point correction 0.231971 Eh
Thermal correction to Energy 0.248044 Eh
Thermal correction to Enthalpy 0.248988 Eh
Thermal correction to Gibbs Free Energy 0.186989 Eh
Sum of electronic and zero-point Energies -819.460419 Eh
Sum of electronic and thermal Energies -819.444347 Eh
Sum of electronic and thermal Enthalpies -819.443402 Eh
Sum of electronic and thermal Free Energies -819.505401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1900 -1.6574 -4.0992 4.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2941 -94.1409 -105.2422 12.4708 -3.0752 3.9532

Report data Creative Commons License
This HTML file Creative Commons License