GENERAL INFO

Title: 000063737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -649.555605575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1921 4.9175 1.5087 8.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2435 -93.2896 -90.3316 -17.4195 0.9235 -2.9125

JOB |

Energies

Energy Value Units
SCF Done: -649.555618777 Eh
Zero-point correction 0.236992 Eh
Thermal correction to Energy 0.250572 Eh
Thermal correction to Enthalpy 0.251516 Eh
Thermal correction to Gibbs Free Energy 0.195503 Eh
Sum of electronic and zero-point Energies -649.318626 Eh
Sum of electronic and thermal Energies -649.305047 Eh
Sum of electronic and thermal Enthalpies -649.304103 Eh
Sum of electronic and thermal Free Energies -649.360115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3337 4.5867 -1.8346 8.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0964 -91.7663 -90.6861 18.2011 -0.5671 3.1176

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