GENERAL INFO

Title: 000093616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 1
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: -536.581781591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5150 -2.2513 0.9893 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4757 -75.9569 -71.1081 10.6424 -4.5549 3.5284

JOB |

Energies

Energy Value Units
SCF Done: -536.581761218 Eh
Zero-point correction 0.244343 Eh
Thermal correction to Energy 0.255823 Eh
Thermal correction to Enthalpy 0.256767 Eh
Thermal correction to Gibbs Free Energy 0.206777 Eh
Sum of electronic and zero-point Energies -536.337419 Eh
Sum of electronic and thermal Energies -536.325938 Eh
Sum of electronic and thermal Enthalpies -536.324994 Eh
Sum of electronic and thermal Free Energies -536.374985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4554 -2.2867 1.0556 3.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7734 -76.3398 -71.3221 10.4898 -4.6506 3.8302

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