GENERAL INFO

Title: 000129333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -712.228503400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6351 2.5615 -0.8701 3.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7947 -99.9133 -97.1436 8.5747 -3.4440 7.0890

JOB |

Energies

Energy Value Units
SCF Done: -712.228550095 Eh
Zero-point correction 0.315972 Eh
Thermal correction to Energy 0.334238 Eh
Thermal correction to Enthalpy 0.335183 Eh
Thermal correction to Gibbs Free Energy 0.269477 Eh
Sum of electronic and zero-point Energies -711.912578 Eh
Sum of electronic and thermal Energies -711.894312 Eh
Sum of electronic and thermal Enthalpies -711.893367 Eh
Sum of electronic and thermal Free Energies -711.959073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9709 2.2037 0.7622 3.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2919 -102.6558 -96.7952 -8.5139 -2.2476 -7.4670

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