GENERAL INFO

Title: 000106640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -681.469787866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.9622 0.2935 -0.0620 25.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
77.3686 -94.8352 -94.4847 7.1163 0.6855 0.1098

JOB |

Energies

Energy Value Units
SCF Done: -681.469766977 Eh
Zero-point correction 0.443408 Eh
Thermal correction to Energy 0.465530 Eh
Thermal correction to Enthalpy 0.466474 Eh
Thermal correction to Gibbs Free Energy 0.388848 Eh
Sum of electronic and zero-point Energies -681.026359 Eh
Sum of electronic and thermal Energies -681.004237 Eh
Sum of electronic and thermal Enthalpies -681.003293 Eh
Sum of electronic and thermal Free Energies -681.080919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-25.8079 -0.3986 0.0848 25.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
75.7524 -94.8563 -94.4951 -6.4810 -0.3923 0.1180

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