GENERAL INFO

Title: 000092211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -612.885505232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2554 -1.6977 -2.6687 3.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8046 -81.9382 -78.5966 -7.4601 -12.2830 -4.3402

JOB |

Energies

Energy Value Units
SCF Done: -612.885514084 Eh
Zero-point correction 0.264866 Eh
Thermal correction to Energy 0.279912 Eh
Thermal correction to Enthalpy 0.280856 Eh
Thermal correction to Gibbs Free Energy 0.224647 Eh
Sum of electronic and zero-point Energies -612.620648 Eh
Sum of electronic and thermal Energies -612.605603 Eh
Sum of electronic and thermal Enthalpies -612.604658 Eh
Sum of electronic and thermal Free Energies -612.660867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3448 1.7143 2.6481 3.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0008 -82.6554 -78.8548 7.2933 12.0676 -4.9212

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