GENERAL INFO

Title: 000077859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -781.570210621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2124 0.0229 1.9528 6.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7441 -86.9606 -99.8859 -0.0506 -1.3970 -0.1595

JOB |

Energies

Energy Value Units
SCF Done: -781.570209742 Eh
Zero-point correction 0.222476 Eh
Thermal correction to Energy 0.237702 Eh
Thermal correction to Enthalpy 0.238646 Eh
Thermal correction to Gibbs Free Energy 0.179006 Eh
Sum of electronic and zero-point Energies -781.347733 Eh
Sum of electronic and thermal Energies -781.332508 Eh
Sum of electronic and thermal Enthalpies -781.331564 Eh
Sum of electronic and thermal Free Energies -781.391203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1717 0.0221 -2.0775 6.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3395 -86.9592 -99.8218 0.0200 -0.9187 0.0954

Report data Creative Commons License
This HTML file Creative Commons License