GENERAL INFO

Title: 000070365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47137
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: -650.674817040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6938 0.1754 0.8134 1.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6025 -90.3538 -84.7905 -2.8325 -1.7591 -0.1941

JOB |

Energies

Energy Value Units
SCF Done: -650.674825258 Eh
Zero-point correction 0.259016 Eh
Thermal correction to Energy 0.272719 Eh
Thermal correction to Enthalpy 0.273663 Eh
Thermal correction to Gibbs Free Energy 0.217483 Eh
Sum of electronic and zero-point Energies -650.415810 Eh
Sum of electronic and thermal Energies -650.402106 Eh
Sum of electronic and thermal Enthalpies -650.401162 Eh
Sum of electronic and thermal Free Energies -650.457342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7287 0.7322 -0.3270 1.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3495 -87.0825 -88.1069 2.8734 1.1187 -2.9482

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