GENERAL INFO

Title: 000191870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114833
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: -650.717108153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1202 0.0666 -1.6199 1.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1305 -82.6551 -88.4948 -6.8189 -0.7215 3.9298

JOB |

Energies

Energy Value Units
SCF Done: -650.717122149 Eh
Zero-point correction 0.258325 Eh
Thermal correction to Energy 0.272679 Eh
Thermal correction to Enthalpy 0.273624 Eh
Thermal correction to Gibbs Free Energy 0.217212 Eh
Sum of electronic and zero-point Energies -650.458797 Eh
Sum of electronic and thermal Energies -650.444443 Eh
Sum of electronic and thermal Enthalpies -650.443499 Eh
Sum of electronic and thermal Free Energies -650.499910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 0.5189 -1.5366 1.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6375 -82.2173 -90.4599 -7.4549 -1.4074 -1.3974

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