GENERAL INFO

Title: 000218989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO2
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: -945.316953509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0474 2.5557 -0.8143 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1365 -140.1555 -130.7608 -3.4450 1.9769 2.5233

JOB |

Energies

Energy Value Units
SCF Done: -945.316963104 Eh
Zero-point correction 0.437571 Eh
Thermal correction to Energy 0.461820 Eh
Thermal correction to Enthalpy 0.462764 Eh
Thermal correction to Gibbs Free Energy 0.383393 Eh
Sum of electronic and zero-point Energies -944.879392 Eh
Sum of electronic and thermal Energies -944.855143 Eh
Sum of electronic and thermal Enthalpies -944.854199 Eh
Sum of electronic and thermal Free Energies -944.933570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0094 1.5391 2.2148 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5976 -132.3402 -138.3842 -4.0006 -2.1831 -4.6299

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