GENERAL INFO

Title: 000171125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108097
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: -692.374266562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9550 0.8333 -0.3249 4.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4220 -90.8169 -96.6247 -0.0112 -0.0810 -0.6994

JOB |

Energies

Energy Value Units
SCF Done: -692.374235469 Eh
Zero-point correction 0.332685 Eh
Thermal correction to Energy 0.348904 Eh
Thermal correction to Enthalpy 0.349848 Eh
Thermal correction to Gibbs Free Energy 0.289162 Eh
Sum of electronic and zero-point Energies -692.041551 Eh
Sum of electronic and thermal Energies -692.025331 Eh
Sum of electronic and thermal Enthalpies -692.024387 Eh
Sum of electronic and thermal Free Energies -692.085073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9688 -0.8265 0.0725 4.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6989 -90.9302 -96.5532 -0.4241 -1.0702 -1.0014

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