GENERAL INFO

Title: 000171252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -780.459919144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4649 -2.0142 0.0265 3.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4655 -74.7893 -96.5110 -15.8081 -0.0521 -0.2190

JOB |

Energies

Energy Value Units
SCF Done: -780.459923261 Eh
Zero-point correction 0.202061 Eh
Thermal correction to Energy 0.217415 Eh
Thermal correction to Enthalpy 0.218359 Eh
Thermal correction to Gibbs Free Energy 0.158344 Eh
Sum of electronic and zero-point Energies -780.257862 Eh
Sum of electronic and thermal Energies -780.242508 Eh
Sum of electronic and thermal Enthalpies -780.241564 Eh
Sum of electronic and thermal Free Energies -780.301579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4961 1.9756 0.0090 3.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0611 -75.4502 -96.5110 16.0797 -0.0300 -0.0129

Report data Creative Commons License
This HTML file Creative Commons License