GENERAL INFO

Title: 000202731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 3
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -761.575692507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8448 4.1611 4.8801 10.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7591 -118.1691 -120.1210 5.2154 -13.6892 2.1508

JOB |

Energies

Energy Value Units
SCF Done: -761.575733567 Eh
Zero-point correction 0.228330 Eh
Thermal correction to Energy 0.244272 Eh
Thermal correction to Enthalpy 0.245217 Eh
Thermal correction to Gibbs Free Energy 0.184947 Eh
Sum of electronic and zero-point Energies -761.347404 Eh
Sum of electronic and thermal Energies -761.331461 Eh
Sum of electronic and thermal Enthalpies -761.330517 Eh
Sum of electronic and thermal Free Energies -761.390787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9702 6.3396 -3.6502 10.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9671 -120.0416 -117.9793 -12.2627 0.2097 -0.8628

Report data Creative Commons License
This HTML file Creative Commons License