GENERAL INFO

Title: 000182897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113667
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: -650.737896312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5980 1.8637 0.4168 2.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7294 -103.3318 -85.0427 2.7208 1.5346 -0.8262

JOB |

Energies

Energy Value Units
SCF Done: -650.737893348 Eh
Zero-point correction 0.262013 Eh
Thermal correction to Energy 0.274599 Eh
Thermal correction to Enthalpy 0.275543 Eh
Thermal correction to Gibbs Free Energy 0.223225 Eh
Sum of electronic and zero-point Energies -650.475880 Eh
Sum of electronic and thermal Energies -650.463295 Eh
Sum of electronic and thermal Enthalpies -650.462350 Eh
Sum of electronic and thermal Free Energies -650.514669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5917 -1.8582 0.4629 2.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9047 -103.2437 -85.1509 2.6953 -1.5121 1.4345

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