GENERAL INFO

Title: 000039932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -921.913724494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7550 -5.2418 -1.5788 6.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2852 -121.6078 -124.7684 2.6315 3.9412 1.2324

JOB |

Energies

Energy Value Units
SCF Done: -921.913753343 Eh
Zero-point correction 0.388606 Eh
Thermal correction to Energy 0.409723 Eh
Thermal correction to Enthalpy 0.410668 Eh
Thermal correction to Gibbs Free Energy 0.336846 Eh
Sum of electronic and zero-point Energies -921.525147 Eh
Sum of electronic and thermal Energies -921.504030 Eh
Sum of electronic and thermal Enthalpies -921.503086 Eh
Sum of electronic and thermal Free Energies -921.576908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6920 5.1125 2.0451 6.1292

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7659 -128.4581 -126.8430 0.6387 -2.3606 -3.5671

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