GENERAL INFO

Title: 000207401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 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: -945.346067419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6208 -0.2968 1.6030 1.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5023 -123.9704 -131.8483 5.7894 0.5509 -0.1355

JOB |

Energies

Energy Value Units
SCF Done: -945.346019568 Eh
Zero-point correction 0.441196 Eh
Thermal correction to Energy 0.465522 Eh
Thermal correction to Enthalpy 0.466466 Eh
Thermal correction to Gibbs Free Energy 0.382072 Eh
Sum of electronic and zero-point Energies -944.904823 Eh
Sum of electronic and thermal Energies -944.880498 Eh
Sum of electronic and thermal Enthalpies -944.879554 Eh
Sum of electronic and thermal Free Energies -944.963948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4533 -0.0007 -1.6851 1.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3066 -131.1113 -132.2025 -4.5706 0.5963 -1.2302

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