GENERAL INFO

Title: 000043327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 3
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: -1075.78049951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1837 -4.4026 0.4043 4.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0106 -144.9894 -146.9634 -5.6732 0.3485 1.2940

JOB |

Energies

Energy Value Units
SCF Done: -1075.78051157 Eh
Zero-point correction 0.464975 Eh
Thermal correction to Energy 0.490432 Eh
Thermal correction to Enthalpy 0.491377 Eh
Thermal correction to Gibbs Free Energy 0.406125 Eh
Sum of electronic and zero-point Energies -1075.315537 Eh
Sum of electronic and thermal Energies -1075.290079 Eh
Sum of electronic and thermal Enthalpies -1075.289135 Eh
Sum of electronic and thermal Free Energies -1075.374387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5169 4.2756 0.6000 4.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8382 -146.6380 -147.1986 -3.9156 0.0548 -1.7258

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