GENERAL INFO

Title: 000126905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67842
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: -781.641334970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8895 0.9620 -2.7043 4.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4302 -86.1679 -94.4896 9.2337 -8.6079 3.1472

JOB |

Energies

Energy Value Units
SCF Done: -781.641253007 Eh
Zero-point correction 0.224409 Eh
Thermal correction to Energy 0.240529 Eh
Thermal correction to Enthalpy 0.241474 Eh
Thermal correction to Gibbs Free Energy 0.178281 Eh
Sum of electronic and zero-point Energies -781.416844 Eh
Sum of electronic and thermal Energies -781.400724 Eh
Sum of electronic and thermal Enthalpies -781.399779 Eh
Sum of electronic and thermal Free Energies -781.462972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7487 -1.7551 -2.4396 4.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4872 -83.3934 -95.0851 7.9796 8.4640 -2.9792

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