GENERAL INFO

Title: 000028878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -743.572994694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5321 0.4294 1.6795 3.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1404 -85.0060 -90.0343 3.5266 8.0894 -2.1962

JOB |

Energies

Energy Value Units
SCF Done: -743.572983578 Eh
Zero-point correction 0.219368 Eh
Thermal correction to Energy 0.235093 Eh
Thermal correction to Enthalpy 0.236038 Eh
Thermal correction to Gibbs Free Energy 0.173787 Eh
Sum of electronic and zero-point Energies -743.353616 Eh
Sum of electronic and thermal Energies -743.337890 Eh
Sum of electronic and thermal Enthalpies -743.336946 Eh
Sum of electronic and thermal Free Energies -743.399197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4484 0.4795 1.8333 3.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3090 -84.8588 -90.7970 1.8082 7.1153 -2.0341

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