GENERAL INFO

Title: 000133097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -704.779007016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3202 3.5119 -0.1889 3.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3071 -88.8306 -96.6611 5.6249 -0.9090 -0.7344

JOB |

Energies

Energy Value Units
SCF Done: -704.779038329 Eh
Zero-point correction 0.250905 Eh
Thermal correction to Energy 0.266128 Eh
Thermal correction to Enthalpy 0.267072 Eh
Thermal correction to Gibbs Free Energy 0.207634 Eh
Sum of electronic and zero-point Energies -704.528133 Eh
Sum of electronic and thermal Energies -704.512911 Eh
Sum of electronic and thermal Enthalpies -704.511966 Eh
Sum of electronic and thermal Free Energies -704.571404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2007 -3.5284 -0.4713 3.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0949 -89.3395 -96.5946 -5.7634 -0.0368 0.9458

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