GENERAL INFO

Title: 000200650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -945.732350304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2959 -2.9245 1.9587 16.6717

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1770 -109.1114 -122.8280 13.4008 -5.8292 2.0111

JOB |

Energies

Energy Value Units
SCF Done: -945.732248571 Eh
Zero-point correction 0.457985 Eh
Thermal correction to Energy 0.480743 Eh
Thermal correction to Enthalpy 0.481687 Eh
Thermal correction to Gibbs Free Energy 0.404727 Eh
Sum of electronic and zero-point Energies -945.274264 Eh
Sum of electronic and thermal Energies -945.251505 Eh
Sum of electronic and thermal Enthalpies -945.250561 Eh
Sum of electronic and thermal Free Energies -945.327522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.0584 -2.2686 -0.6852 15.2437

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7240 -109.6391 -123.2445 10.9635 -1.6631 2.5212

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