GENERAL INFO

Title: 000042659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1074.56904313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2721 1.8073 1.0932 3.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1136 -142.1608 -148.6334 13.7734 -1.0287 -8.6757

JOB |

Energies

Energy Value Units
SCF Done: -1074.56904217 Eh
Zero-point correction 0.443104 Eh
Thermal correction to Energy 0.466963 Eh
Thermal correction to Enthalpy 0.467908 Eh
Thermal correction to Gibbs Free Energy 0.388832 Eh
Sum of electronic and zero-point Energies -1074.125938 Eh
Sum of electronic and thermal Energies -1074.102079 Eh
Sum of electronic and thermal Enthalpies -1074.101135 Eh
Sum of electronic and thermal Free Energies -1074.180210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2999 1.7600 1.1116 3.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1236 -141.6872 -148.7903 14.2829 -0.8429 -8.6121

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