GENERAL INFO

Title: 000180354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -900.615433867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6691 0.0834 1.5885 2.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8521 -120.6300 -111.9211 12.0887 -1.4500 -4.5761

JOB |

Energies

Energy Value Units
SCF Done: -900.615433496 Eh
Zero-point correction 0.333237 Eh
Thermal correction to Energy 0.352598 Eh
Thermal correction to Enthalpy 0.353542 Eh
Thermal correction to Gibbs Free Energy 0.285388 Eh
Sum of electronic and zero-point Energies -900.282197 Eh
Sum of electronic and thermal Energies -900.262836 Eh
Sum of electronic and thermal Enthalpies -900.261892 Eh
Sum of electronic and thermal Free Energies -900.330046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6553 0.0260 -1.6041 2.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4711 -121.5946 -112.1111 -11.0604 1.2352 -4.5922

Report data Creative Commons License
This HTML file Creative Commons License