GENERAL INFO

Title: 000076317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 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: -934.729895411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4563 0.7727 -0.7130 7.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0472 -111.7481 -121.0252 -11.2589 -0.2531 -2.5011

JOB |

Energies

Energy Value Units
SCF Done: -934.729907210 Eh
Zero-point correction 0.334917 Eh
Thermal correction to Energy 0.355918 Eh
Thermal correction to Enthalpy 0.356862 Eh
Thermal correction to Gibbs Free Energy 0.283394 Eh
Sum of electronic and zero-point Energies -934.394990 Eh
Sum of electronic and thermal Energies -934.373989 Eh
Sum of electronic and thermal Enthalpies -934.373045 Eh
Sum of electronic and thermal Free Energies -934.446513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4860 0.7442 -0.3241 7.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5326 -111.6480 -121.4517 -11.4466 -0.9039 -0.3793

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