GENERAL INFO

Title: 000139441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 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: -637.096125770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5226 -4.5657 0.7593 7.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2661 -101.3835 -91.3110 -14.7601 0.4784 -0.8818

JOB |

Energies

Energy Value Units
SCF Done: -637.096100377 Eh
Zero-point correction 0.316200 Eh
Thermal correction to Energy 0.331237 Eh
Thermal correction to Enthalpy 0.332181 Eh
Thermal correction to Gibbs Free Energy 0.274663 Eh
Sum of electronic and zero-point Energies -636.779900 Eh
Sum of electronic and thermal Energies -636.764863 Eh
Sum of electronic and thermal Enthalpies -636.763919 Eh
Sum of electronic and thermal Free Energies -636.821438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2903 -4.8789 -0.3646 7.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2792 -103.2465 -91.4944 14.8594 -1.0855 2.0584

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