GENERAL INFO

Title: 000025740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17414
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: -650.769618441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3575 -3.8579 -0.5931 4.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5712 -85.7550 -93.4692 -0.4399 -2.0845 2.7498

JOB |

Energies

Energy Value Units
SCF Done: -650.769583530 Eh
Zero-point correction 0.260972 Eh
Thermal correction to Energy 0.275099 Eh
Thermal correction to Enthalpy 0.276043 Eh
Thermal correction to Gibbs Free Energy 0.217674 Eh
Sum of electronic and zero-point Energies -650.508611 Eh
Sum of electronic and thermal Energies -650.494485 Eh
Sum of electronic and thermal Enthalpies -650.493541 Eh
Sum of electronic and thermal Free Energies -650.551910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3920 -3.8817 0.0974 4.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3889 -85.2174 -94.1986 0.0008 -1.9389 1.2858

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