GENERAL INFO

Title: 000148108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -840.278161846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5804 0.1168 -3.6204 4.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8134 -92.3461 -109.1183 10.1320 6.3349 -5.8600

JOB |

Energies

Energy Value Units
SCF Done: -840.278173010 Eh
Zero-point correction 0.294683 Eh
Thermal correction to Energy 0.313230 Eh
Thermal correction to Enthalpy 0.314174 Eh
Thermal correction to Gibbs Free Energy 0.248644 Eh
Sum of electronic and zero-point Energies -839.983490 Eh
Sum of electronic and thermal Energies -839.964943 Eh
Sum of electronic and thermal Enthalpies -839.963999 Eh
Sum of electronic and thermal Free Energies -840.029529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5382 -0.0026 3.6521 4.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4508 -92.8786 -109.3817 -10.2648 -6.2075 -6.2069

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