GENERAL INFO

Title: 000045994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -766.700688836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8791 -3.2066 0.1772 9.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.5971 -85.6137 -97.6732 0.3383 -2.6398 -0.1601

JOB |

Energies

Energy Value Units
SCF Done: -766.700711483 Eh
Zero-point correction 0.325397 Eh
Thermal correction to Energy 0.344251 Eh
Thermal correction to Enthalpy 0.345195 Eh
Thermal correction to Gibbs Free Energy 0.277870 Eh
Sum of electronic and zero-point Energies -766.375314 Eh
Sum of electronic and thermal Energies -766.356461 Eh
Sum of electronic and thermal Enthalpies -766.355517 Eh
Sum of electronic and thermal Free Energies -766.422842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9426 -3.0364 0.0503 9.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1620 -85.1802 -97.5309 3.4606 1.3723 1.5299

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