GENERAL INFO

Title: 000136915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -742.402163918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3491 -0.0002 -0.0011 1.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2830 -70.0091 -99.5361 -0.0022 -0.0194 5.0464

JOB |

Energies

Energy Value Units
SCF Done: -742.402161366 Eh
Zero-point correction 0.197475 Eh
Thermal correction to Energy 0.211788 Eh
Thermal correction to Enthalpy 0.212732 Eh
Thermal correction to Gibbs Free Energy 0.152710 Eh
Sum of electronic and zero-point Energies -742.204686 Eh
Sum of electronic and thermal Energies -742.190374 Eh
Sum of electronic and thermal Enthalpies -742.189429 Eh
Sum of electronic and thermal Free Energies -742.249451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3491 0.0010 0.0001 1.3491

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7315 -69.8289 -99.7163 -0.0007 0.0013 4.4849

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