GENERAL INFO

Title: 000002071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453
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: -780.484064007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4820 -2.2006 0.8306 2.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7162 -90.6491 -88.5581 -7.7299 -5.2348 2.5489

JOB |

Energies

Energy Value Units
SCF Done: -780.484095183 Eh
Zero-point correction 0.204537 Eh
Thermal correction to Energy 0.219003 Eh
Thermal correction to Enthalpy 0.219947 Eh
Thermal correction to Gibbs Free Energy 0.162513 Eh
Sum of electronic and zero-point Energies -780.279559 Eh
Sum of electronic and thermal Energies -780.265092 Eh
Sum of electronic and thermal Enthalpies -780.264148 Eh
Sum of electronic and thermal Free Energies -780.321582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4006 2.2593 -0.7071 2.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0735 -91.3594 -87.6109 7.5231 5.2099 2.6464

Report data Creative Commons License
This HTML file Creative Commons License