GENERAL INFO

Title: 000209737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -651.973471985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6144 0.6600 -4.4282 4.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1322 -82.1699 -93.0547 -4.1169 -19.8127 1.6810

JOB |

Energies

Energy Value Units
SCF Done: -651.973481812 Eh
Zero-point correction 0.280375 Eh
Thermal correction to Energy 0.296744 Eh
Thermal correction to Enthalpy 0.297688 Eh
Thermal correction to Gibbs Free Energy 0.235078 Eh
Sum of electronic and zero-point Energies -651.693107 Eh
Sum of electronic and thermal Energies -651.676738 Eh
Sum of electronic and thermal Enthalpies -651.675794 Eh
Sum of electronic and thermal Free Energies -651.738404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 -0.6570 -4.4218 4.5191

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3746 -82.4800 -93.8576 -4.5283 19.1817 -0.9845

Report data Creative Commons License
This HTML file Creative Commons License