GENERAL INFO

Title: 000064163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.043112598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4176 -0.6532 0.0001 6.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6844 -77.6892 -83.0934 0.9423 0.0004 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -651.043098230 Eh
Zero-point correction 0.272691 Eh
Thermal correction to Energy 0.284395 Eh
Thermal correction to Enthalpy 0.285339 Eh
Thermal correction to Gibbs Free Energy 0.235753 Eh
Sum of electronic and zero-point Energies -650.770408 Eh
Sum of electronic and thermal Energies -650.758704 Eh
Sum of electronic and thermal Enthalpies -650.757759 Eh
Sum of electronic and thermal Free Energies -650.807346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7501 -0.4882 0.0000 6.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8546 -77.6460 -83.0935 -1.5636 0.0002 -0.0011

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