GENERAL INFO

Title: 000041246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 2
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: -1000.62747525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2907 3.7740 1.3741 5.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7860 -141.5543 -139.9959 3.9994 0.2914 -5.3010

JOB |

Energies

Energy Value Units
SCF Done: -1000.62732985 Eh
Zero-point correction 0.457479 Eh
Thermal correction to Energy 0.482601 Eh
Thermal correction to Enthalpy 0.483545 Eh
Thermal correction to Gibbs Free Energy 0.399547 Eh
Sum of electronic and zero-point Energies -1000.169851 Eh
Sum of electronic and thermal Energies -1000.144729 Eh
Sum of electronic and thermal Enthalpies -1000.143785 Eh
Sum of electronic and thermal Free Energies -1000.227783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6489 -2.5036 2.7164 5.1924

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9353 -139.7306 -143.2123 0.4109 -2.0988 5.3953

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