GENERAL INFO

Title: 000289903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183023
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: -535.289000427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8814 3.6224 2.2435 6.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5490 -72.4288 -71.1033 -9.2864 -2.8147 1.6741

JOB |

Energies

Energy Value Units
SCF Done: -535.288988367 Eh
Zero-point correction 0.219005 Eh
Thermal correction to Energy 0.230390 Eh
Thermal correction to Enthalpy 0.231334 Eh
Thermal correction to Gibbs Free Energy 0.181653 Eh
Sum of electronic and zero-point Energies -535.069983 Eh
Sum of electronic and thermal Energies -535.058599 Eh
Sum of electronic and thermal Enthalpies -535.057655 Eh
Sum of electronic and thermal Free Energies -535.107336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3510 -4.0765 2.5364 6.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9197 -75.3849 -71.1939 -11.2479 4.1120 -0.7409

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