GENERAL INFO

Title: 000039457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26267
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: -691.160677323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9701 1.3460 -3.5409 3.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6060 -95.9567 -86.7867 1.5693 2.3852 1.4357

JOB |

Energies

Energy Value Units
SCF Done: -691.160584293 Eh
Zero-point correction 0.305566 Eh
Thermal correction to Energy 0.323598 Eh
Thermal correction to Enthalpy 0.324542 Eh
Thermal correction to Gibbs Free Energy 0.257166 Eh
Sum of electronic and zero-point Energies -690.855019 Eh
Sum of electronic and thermal Energies -690.836987 Eh
Sum of electronic and thermal Enthalpies -690.836042 Eh
Sum of electronic and thermal Free Energies -690.903418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7057 -1.3807 3.5898 3.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6567 -95.6527 -86.6396 -1.9448 -1.0242 1.5249

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