GENERAL INFO

Title: 000021109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -880.636957754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7005 0.5878 -1.3995 2.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7285 -108.1029 -105.6831 8.4180 -6.4865 -1.9256

JOB |

Energies

Energy Value Units
SCF Done: -880.636955457 Eh
Zero-point correction 0.344381 Eh
Thermal correction to Energy 0.364465 Eh
Thermal correction to Enthalpy 0.365410 Eh
Thermal correction to Gibbs Free Energy 0.295009 Eh
Sum of electronic and zero-point Energies -880.292574 Eh
Sum of electronic and thermal Energies -880.272490 Eh
Sum of electronic and thermal Enthalpies -880.271546 Eh
Sum of electronic and thermal Free Energies -880.341946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5209 -1.5511 0.6893 2.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7029 -101.8849 -108.3897 -10.8856 -0.1827 -1.1973

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