GENERAL INFO

Title: 000209943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -938.621464483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1976 -3.6400 1.4273 4.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5378 -118.7238 -118.3258 21.2679 -0.8864 3.0400

JOB |

Energies

Energy Value Units
SCF Done: -938.621467669 Eh
Zero-point correction 0.338758 Eh
Thermal correction to Energy 0.358475 Eh
Thermal correction to Enthalpy 0.359419 Eh
Thermal correction to Gibbs Free Energy 0.288212 Eh
Sum of electronic and zero-point Energies -938.282709 Eh
Sum of electronic and thermal Energies -938.262993 Eh
Sum of electronic and thermal Enthalpies -938.262049 Eh
Sum of electronic and thermal Free Energies -938.333255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2329 3.7402 -1.0675 4.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7861 -119.2382 -117.7227 -21.6028 -1.7670 1.9930

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