GENERAL INFO

Title: 000115526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 3
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: -763.044620518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5848 -0.4179 -0.1645 1.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1007 -92.2278 -103.0138 0.8045 0.5919 4.9107

JOB |

Energies

Energy Value Units
SCF Done: -763.044670836 Eh
Zero-point correction 0.263081 Eh
Thermal correction to Energy 0.278481 Eh
Thermal correction to Enthalpy 0.279425 Eh
Thermal correction to Gibbs Free Energy 0.220485 Eh
Sum of electronic and zero-point Energies -762.781590 Eh
Sum of electronic and thermal Energies -762.766190 Eh
Sum of electronic and thermal Enthalpies -762.765245 Eh
Sum of electronic and thermal Free Energies -762.824186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6278 -0.2244 0.1013 1.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2516 -92.2716 -102.9291 0.6791 -0.0769 -5.0106

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