GENERAL INFO

Title: 000064162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -650.702971113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9576 -3.3268 -0.0003 4.4514

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2474 -91.1611 -87.9416 -8.6679 0.0010 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -650.702981680 Eh
Zero-point correction 0.260931 Eh
Thermal correction to Energy 0.273314 Eh
Thermal correction to Enthalpy 0.274258 Eh
Thermal correction to Gibbs Free Energy 0.222229 Eh
Sum of electronic and zero-point Energies -650.442050 Eh
Sum of electronic and thermal Energies -650.429668 Eh
Sum of electronic and thermal Enthalpies -650.428724 Eh
Sum of electronic and thermal Free Energies -650.480753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9924 -3.2953 -0.0003 4.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9396 -90.9914 -87.9416 8.8673 0.0016 0.0001

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