GENERAL INFO

Title: 000149507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -726.110046897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3119 -2.8245 -2.7079 5.1263

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3070 -88.8227 -93.3818 7.8555 -0.0041 4.4456

JOB |

Energies

Energy Value Units
SCF Done: -726.109999437 Eh
Zero-point correction 0.278859 Eh
Thermal correction to Energy 0.294470 Eh
Thermal correction to Enthalpy 0.295414 Eh
Thermal correction to Gibbs Free Energy 0.234257 Eh
Sum of electronic and zero-point Energies -725.831141 Eh
Sum of electronic and thermal Energies -725.815530 Eh
Sum of electronic and thermal Enthalpies -725.814586 Eh
Sum of electronic and thermal Free Energies -725.875742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2379 -3.4913 -1.8984 5.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4429 -87.5278 -94.8784 7.9012 -2.2042 3.5907

Report data Creative Commons License
This HTML file Creative Commons License