GENERAL INFO

Title: 000085676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54104
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: -612.940808475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8994 2.5297 0.0606 4.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5671 -94.1628 -78.2618 -8.4155 -0.1174 -4.3239

JOB |

Energies

Energy Value Units
SCF Done: -612.940901837 Eh
Zero-point correction 0.267801 Eh
Thermal correction to Energy 0.282429 Eh
Thermal correction to Enthalpy 0.283373 Eh
Thermal correction to Gibbs Free Energy 0.227720 Eh
Sum of electronic and zero-point Energies -612.673101 Eh
Sum of electronic and thermal Energies -612.658473 Eh
Sum of electronic and thermal Enthalpies -612.657529 Eh
Sum of electronic and thermal Free Energies -612.713182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5938 -2.9461 0.1053 4.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1974 -96.3675 -78.0874 7.2340 -0.7340 -3.5533

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