GENERAL INFO

Title: 000086428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58579
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: -651.910189972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6665 0.9849 2.2194 2.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6356 -94.1067 -88.5807 -3.7838 1.7549 1.7993

JOB |

Energies

Energy Value Units
SCF Done: -651.910217695 Eh
Zero-point correction 0.280580 Eh
Thermal correction to Energy 0.296699 Eh
Thermal correction to Enthalpy 0.297644 Eh
Thermal correction to Gibbs Free Energy 0.234312 Eh
Sum of electronic and zero-point Energies -651.629638 Eh
Sum of electronic and thermal Energies -651.613518 Eh
Sum of electronic and thermal Enthalpies -651.612574 Eh
Sum of electronic and thermal Free Energies -651.675906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6239 2.0602 -1.3388 2.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8997 -90.7677 -91.9011 1.4505 4.1195 -3.1985

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