GENERAL INFO

Title: 000035529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24362
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: -781.638131336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1605 -2.1452 -0.8693 3.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3178 -88.6581 -96.7880 -3.4199 -1.9173 -0.3198

JOB |

Energies

Energy Value Units
SCF Done: -781.638129485 Eh
Zero-point correction 0.225773 Eh
Thermal correction to Energy 0.241186 Eh
Thermal correction to Enthalpy 0.242130 Eh
Thermal correction to Gibbs Free Energy 0.182226 Eh
Sum of electronic and zero-point Energies -781.412356 Eh
Sum of electronic and thermal Energies -781.396943 Eh
Sum of electronic and thermal Enthalpies -781.395999 Eh
Sum of electronic and thermal Free Energies -781.455903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1757 2.1412 -0.8409 3.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9513 -88.8866 -96.8440 -2.9262 1.5424 0.4779

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