GENERAL INFO

Title: 000289057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183689
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: -836.910147582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1816 -1.5422 0.3835 4.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5691 -90.9650 -112.1927 3.9728 -1.0301 -2.3954

JOB |

Energies

Energy Value Units
SCF Done: -836.910138188 Eh
Zero-point correction 0.241624 Eh
Thermal correction to Energy 0.258284 Eh
Thermal correction to Enthalpy 0.259228 Eh
Thermal correction to Gibbs Free Energy 0.195091 Eh
Sum of electronic and zero-point Energies -836.668514 Eh
Sum of electronic and thermal Energies -836.651854 Eh
Sum of electronic and thermal Enthalpies -836.650910 Eh
Sum of electronic and thermal Free Energies -836.715047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1018 1.7444 0.3743 4.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3053 -91.5698 -112.0871 4.5456 1.5215 2.7418

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