GENERAL INFO

Title: 000200913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -925.824533186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9342 -0.8331 1.3881 10.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4725 -112.9768 -122.6652 13.5200 -11.6847 2.1127

JOB |

Energies

Energy Value Units
SCF Done: -925.824424109 Eh
Zero-point correction 0.472884 Eh
Thermal correction to Energy 0.494385 Eh
Thermal correction to Enthalpy 0.495329 Eh
Thermal correction to Gibbs Free Energy 0.420740 Eh
Sum of electronic and zero-point Energies -925.351540 Eh
Sum of electronic and thermal Energies -925.330039 Eh
Sum of electronic and thermal Enthalpies -925.329095 Eh
Sum of electronic and thermal Free Energies -925.403684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4715 -0.3587 -1.0163 9.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3016 -116.9948 -123.0048 -9.5588 8.8266 4.5736

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