GENERAL INFO

Title: 000128891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -535.371644656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3093 0.2389 0.9499 3.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4648 -57.2878 -76.6924 5.8260 3.3475 2.7057

JOB |

Energies

Energy Value Units
SCF Done: -535.371600775 Eh
Zero-point correction 0.218022 Eh
Thermal correction to Energy 0.231349 Eh
Thermal correction to Enthalpy 0.232293 Eh
Thermal correction to Gibbs Free Energy 0.178080 Eh
Sum of electronic and zero-point Energies -535.153579 Eh
Sum of electronic and thermal Energies -535.140252 Eh
Sum of electronic and thermal Enthalpies -535.139308 Eh
Sum of electronic and thermal Free Energies -535.193521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2961 -0.4230 0.9311 3.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7838 -56.6372 -77.0155 5.4023 -2.6460 -1.0089

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