GENERAL INFO

Title: 000202082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 3 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: -979.530510317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9233 1.5390 -1.0226 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3828 -128.9365 -138.0653 -4.5344 0.0136 -1.5801

JOB |

Energies

Energy Value Units
SCF Done: -979.530332964 Eh
Zero-point correction 0.446474 Eh
Thermal correction to Energy 0.471697 Eh
Thermal correction to Enthalpy 0.472641 Eh
Thermal correction to Gibbs Free Energy 0.387001 Eh
Sum of electronic and zero-point Energies -979.083859 Eh
Sum of electronic and thermal Energies -979.058636 Eh
Sum of electronic and thermal Enthalpies -979.057692 Eh
Sum of electronic and thermal Free Energies -979.143332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8609 -1.8421 0.7103 4.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2686 -128.5491 -138.1075 3.2309 0.1322 -0.9883

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