GENERAL INFO

Title: 000243485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O
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: -535.267827079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6429 2.6220 -2.0843 3.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7078 -73.2367 -77.0994 -2.5290 7.8899 6.5654

JOB |

Energies

Energy Value Units
SCF Done: -535.267810963 Eh
Zero-point correction 0.213657 Eh
Thermal correction to Energy 0.227726 Eh
Thermal correction to Enthalpy 0.228670 Eh
Thermal correction to Gibbs Free Energy 0.170552 Eh
Sum of electronic and zero-point Energies -535.054154 Eh
Sum of electronic and thermal Energies -535.040085 Eh
Sum of electronic and thermal Enthalpies -535.039141 Eh
Sum of electronic and thermal Free Energies -535.097259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7239 -2.8611 -1.6621 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9771 -77.7772 -73.0454 -4.4227 -6.7545 -7.0653

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