GENERAL INFO

Title: 000067077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38901
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: -650.697972130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5274 -1.4664 -0.7304 1.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6333 -103.8170 -91.1661 -21.8466 -2.2610 0.8548

JOB |

Energies

Energy Value Units
SCF Done: -650.697949922 Eh
Zero-point correction 0.256354 Eh
Thermal correction to Energy 0.271533 Eh
Thermal correction to Enthalpy 0.272477 Eh
Thermal correction to Gibbs Free Energy 0.212397 Eh
Sum of electronic and zero-point Energies -650.441596 Eh
Sum of electronic and thermal Energies -650.426417 Eh
Sum of electronic and thermal Enthalpies -650.425473 Eh
Sum of electronic and thermal Free Energies -650.485553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0978 -1.5636 -0.7126 1.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7426 -118.9087 -91.1672 -12.7409 -2.1855 0.0965

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