GENERAL INFO

Title: 000298090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4
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: -836.979286016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9349 -3.5171 -1.3505 3.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1524 -96.0107 -99.7803 7.9033 10.8465 2.0333

JOB |

Energies

Energy Value Units
SCF Done: -836.979272972 Eh
Zero-point correction 0.241441 Eh
Thermal correction to Energy 0.259143 Eh
Thermal correction to Enthalpy 0.260087 Eh
Thermal correction to Gibbs Free Energy 0.194481 Eh
Sum of electronic and zero-point Energies -836.737832 Eh
Sum of electronic and thermal Energies -836.720130 Eh
Sum of electronic and thermal Enthalpies -836.719186 Eh
Sum of electronic and thermal Free Energies -836.784792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8362 3.4643 1.5394 3.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8791 -95.9627 -100.8059 13.8915 -1.5405 0.7993

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