GENERAL INFO

Title: 000207938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -878.280353006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9223 -4.5318 -1.8573 6.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8326 -115.4847 -114.0746 13.8263 5.8110 0.5287

JOB |

Energies

Energy Value Units
SCF Done: -878.280319932 Eh
Zero-point correction 0.300646 Eh
Thermal correction to Energy 0.318805 Eh
Thermal correction to Enthalpy 0.319749 Eh
Thermal correction to Gibbs Free Energy 0.252165 Eh
Sum of electronic and zero-point Energies -877.979674 Eh
Sum of electronic and thermal Energies -877.961515 Eh
Sum of electronic and thermal Enthalpies -877.960571 Eh
Sum of electronic and thermal Free Energies -878.028155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9288 -4.8473 -0.6604 6.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4669 -115.5248 -114.2509 14.2354 2.6278 1.5071

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