GENERAL INFO

Title: 000083434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55385
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: -612.924896441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0184 -7.6355 -0.0897 7.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8318 -86.4225 -79.2432 -0.0818 0.1190 -0.1555

JOB |

Energies

Energy Value Units
SCF Done: -612.924896345 Eh
Zero-point correction 0.264531 Eh
Thermal correction to Energy 0.280479 Eh
Thermal correction to Enthalpy 0.281423 Eh
Thermal correction to Gibbs Free Energy 0.219274 Eh
Sum of electronic and zero-point Energies -612.660365 Eh
Sum of electronic and thermal Energies -612.644418 Eh
Sum of electronic and thermal Enthalpies -612.643473 Eh
Sum of electronic and thermal Free Energies -612.705623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 7.6361 0.0127 7.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8316 -87.4650 -79.2406 0.0000 -0.1165 -0.0208

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