GENERAL INFO

Title: 000160700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 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: -1011.14036682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9598 -0.9657 0.4213 3.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2497 -124.8560 -128.5170 9.6724 11.1092 -0.2099

JOB |

Energies

Energy Value Units
SCF Done: -1011.14040606 Eh
Zero-point correction 0.363397 Eh
Thermal correction to Energy 0.387179 Eh
Thermal correction to Enthalpy 0.388124 Eh
Thermal correction to Gibbs Free Energy 0.306389 Eh
Sum of electronic and zero-point Energies -1010.777009 Eh
Sum of electronic and thermal Energies -1010.753227 Eh
Sum of electronic and thermal Enthalpies -1010.752282 Eh
Sum of electronic and thermal Free Energies -1010.834017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9307 -1.0762 0.3498 3.1416

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3709 -124.5067 -128.6775 8.0801 11.9714 0.3676

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