GENERAL INFO

Title: 000179595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -955.874200152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1532 -1.4461 -1.8552 2.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3453 -108.2706 -122.0805 -13.2085 -2.1216 -3.4124

JOB |

Energies

Energy Value Units
SCF Done: -955.874190309 Eh
Zero-point correction 0.348010 Eh
Thermal correction to Energy 0.370023 Eh
Thermal correction to Enthalpy 0.370967 Eh
Thermal correction to Gibbs Free Energy 0.293047 Eh
Sum of electronic and zero-point Energies -955.526180 Eh
Sum of electronic and thermal Energies -955.504167 Eh
Sum of electronic and thermal Enthalpies -955.503223 Eh
Sum of electronic and thermal Free Energies -955.581143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1064 1.6521 1.7056 2.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9487 -113.2338 -120.7315 10.9337 5.3728 -2.3822

Report data Creative Commons License
This HTML file Creative Commons License