GENERAL INFO

Title: 000045278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -691.192079274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2688 -4.0289 0.6212 4.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6589 -94.6101 -99.0039 9.4124 -1.4556 1.8361

JOB |

Energies

Energy Value Units
SCF Done: -691.192067485 Eh
Zero-point correction 0.305273 Eh
Thermal correction to Energy 0.323410 Eh
Thermal correction to Enthalpy 0.324354 Eh
Thermal correction to Gibbs Free Energy 0.258266 Eh
Sum of electronic and zero-point Energies -690.886794 Eh
Sum of electronic and thermal Energies -690.868657 Eh
Sum of electronic and thermal Enthalpies -690.867713 Eh
Sum of electronic and thermal Free Energies -690.933801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1352 4.0417 0.5786 4.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0277 -95.1512 -99.0604 8.6320 0.9507 -2.2831

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