GENERAL INFO

Title: 000030241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20945
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: -650.726759504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3916 1.7597 1.2213 2.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7426 -73.2106 -93.0350 0.1799 1.9206 0.1301

JOB |

Energies

Energy Value Units
SCF Done: -650.726758744 Eh
Zero-point correction 0.258471 Eh
Thermal correction to Energy 0.273520 Eh
Thermal correction to Enthalpy 0.274464 Eh
Thermal correction to Gibbs Free Energy 0.216355 Eh
Sum of electronic and zero-point Energies -650.468288 Eh
Sum of electronic and thermal Energies -650.453239 Eh
Sum of electronic and thermal Enthalpies -650.452295 Eh
Sum of electronic and thermal Free Energies -650.510404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4028 1.7439 -1.2311 2.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7018 -73.0083 -92.8906 -0.0105 2.2052 -0.7236

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