GENERAL INFO

Title: 000294111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185460
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: -535.403456173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5726 -3.8287 0.0104 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8192 -77.8366 -73.8333 7.6903 -0.0436 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -535.403458384 Eh
Zero-point correction 0.222221 Eh
Thermal correction to Energy 0.232976 Eh
Thermal correction to Enthalpy 0.233920 Eh
Thermal correction to Gibbs Free Energy 0.185122 Eh
Sum of electronic and zero-point Energies -535.181238 Eh
Sum of electronic and thermal Energies -535.170483 Eh
Sum of electronic and thermal Enthalpies -535.169539 Eh
Sum of electronic and thermal Free Energies -535.218337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5040 -3.8384 0.0063 3.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6496 -78.2035 -73.8333 7.7493 -0.0290 0.0024

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