GENERAL INFO

Title: 000142227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 2
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: -534.461057796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8598 -0.9622 -0.3199 3.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6281 -65.7966 -70.5829 -3.0125 -12.4364 10.7344

JOB |

Energies

Energy Value Units
SCF Done: -534.461012298 Eh
Zero-point correction 0.210117 Eh
Thermal correction to Energy 0.223469 Eh
Thermal correction to Enthalpy 0.224413 Eh
Thermal correction to Gibbs Free Energy 0.169915 Eh
Sum of electronic and zero-point Energies -534.250895 Eh
Sum of electronic and thermal Energies -534.237544 Eh
Sum of electronic and thermal Enthalpies -534.236600 Eh
Sum of electronic and thermal Free Energies -534.291097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9813 0.5265 -0.2029 3.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1071 -70.1081 -67.9262 3.6825 -15.6858 4.0064

Report data Creative Commons License
This HTML file Creative Commons License