GENERAL INFO

Title: 000014349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9393
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: -742.421736794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4013 2.8051 0.9055 2.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4423 -84.2720 -85.8099 -6.2523 -7.1367 -0.2349

JOB |

Energies

Energy Value Units
SCF Done: -742.421733723 Eh
Zero-point correction 0.198666 Eh
Thermal correction to Energy 0.212977 Eh
Thermal correction to Enthalpy 0.213921 Eh
Thermal correction to Gibbs Free Energy 0.153114 Eh
Sum of electronic and zero-point Energies -742.223068 Eh
Sum of electronic and thermal Energies -742.208757 Eh
Sum of electronic and thermal Enthalpies -742.207813 Eh
Sum of electronic and thermal Free Energies -742.268619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4398 -0.0211 2.9423 2.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9915 -84.1063 -84.1063 5.1661 7.7503 0.8105

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