GENERAL INFO

Title: 000016556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 N 2 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: -692.396093058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5430 2.2291 -3.6152 4.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8527 -96.5659 -98.8762 9.7145 -9.7793 0.1166

JOB |

Energies

Energy Value Units
SCF Done: -692.396118051 Eh
Zero-point correction 0.335023 Eh
Thermal correction to Energy 0.350662 Eh
Thermal correction to Enthalpy 0.351606 Eh
Thermal correction to Gibbs Free Energy 0.290970 Eh
Sum of electronic and zero-point Energies -692.061095 Eh
Sum of electronic and thermal Energies -692.045456 Eh
Sum of electronic and thermal Enthalpies -692.044512 Eh
Sum of electronic and thermal Free Energies -692.105148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4494 2.2036 3.6433 4.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1589 -97.1675 -99.2825 -9.4779 -9.6579 -0.6373

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