GENERAL INFO

Title: 000114415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94142
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: -712.204099823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1493 0.0306 0.0596 1.1513

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2303 -114.8467 -100.5128 0.1186 -0.1543 1.6970

JOB |

Energies

Energy Value Units
SCF Done: -712.204076761 Eh
Zero-point correction 0.315488 Eh
Thermal correction to Energy 0.333335 Eh
Thermal correction to Enthalpy 0.334279 Eh
Thermal correction to Gibbs Free Energy 0.269883 Eh
Sum of electronic and zero-point Energies -711.888589 Eh
Sum of electronic and thermal Energies -711.870742 Eh
Sum of electronic and thermal Enthalpies -711.869798 Eh
Sum of electronic and thermal Free Energies -711.934194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1491 0.0201 0.0595 1.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5578 -115.0101 -100.3504 -0.0604 -0.1804 0.7373

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