GENERAL INFO

Title: 000049385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -572.511152474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8831 -0.7954 -0.4650 6.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5186 -73.9502 -70.7217 -12.6126 4.8678 3.1753

JOB |

Energies

Energy Value Units
SCF Done: -572.511124933 Eh
Zero-point correction 0.218811 Eh
Thermal correction to Energy 0.231492 Eh
Thermal correction to Enthalpy 0.232436 Eh
Thermal correction to Gibbs Free Energy 0.177590 Eh
Sum of electronic and zero-point Energies -572.292313 Eh
Sum of electronic and thermal Energies -572.279633 Eh
Sum of electronic and thermal Enthalpies -572.278689 Eh
Sum of electronic and thermal Free Energies -572.333535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9094 -0.6932 0.0471 6.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0387 -73.6942 -70.9408 12.0881 4.3496 -3.2166

Report data Creative Commons License
This HTML file Creative Commons License