GENERAL INFO

Title: 000046570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.482425503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8692 -1.6268 2.2558 8.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.5983 -91.4651 -90.2273 -3.8958 -5.8905 1.8107

JOB |

Energies

Energy Value Units
SCF Done: -765.482459944 Eh
Zero-point correction 0.302059 Eh
Thermal correction to Energy 0.320196 Eh
Thermal correction to Enthalpy 0.321140 Eh
Thermal correction to Gibbs Free Energy 0.254777 Eh
Sum of electronic and zero-point Energies -765.180401 Eh
Sum of electronic and thermal Energies -765.162264 Eh
Sum of electronic and thermal Enthalpies -765.161320 Eh
Sum of electronic and thermal Free Energies -765.227683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0688 -1.6217 1.9382 8.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.7696 -90.0676 -90.0724 -7.5363 -10.6708 2.3638

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