GENERAL INFO

Title: 000027965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18209
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: -650.710616673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4740 -1.9477 -0.5775 2.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1383 -78.8728 -93.1837 -2.9303 -0.7051 1.9561

JOB |

Energies

Energy Value Units
SCF Done: -650.710620129 Eh
Zero-point correction 0.257917 Eh
Thermal correction to Energy 0.272606 Eh
Thermal correction to Enthalpy 0.273550 Eh
Thermal correction to Gibbs Free Energy 0.216262 Eh
Sum of electronic and zero-point Energies -650.452703 Eh
Sum of electronic and thermal Energies -650.438014 Eh
Sum of electronic and thermal Enthalpies -650.437070 Eh
Sum of electronic and thermal Free Energies -650.494358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5005 1.9639 0.4944 2.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0299 -78.5284 -93.3481 2.9284 1.0128 1.2645

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