GENERAL INFO

Title: 000260703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159323
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: -945.297650395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7734 -0.1937 1.5373 1.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2900 -130.7463 -132.5484 -3.8922 10.4155 0.1333

JOB |

Energies

Energy Value Units
SCF Done: -945.297644982 Eh
Zero-point correction 0.444359 Eh
Thermal correction to Energy 0.465659 Eh
Thermal correction to Enthalpy 0.466603 Eh
Thermal correction to Gibbs Free Energy 0.396369 Eh
Sum of electronic and zero-point Energies -944.853286 Eh
Sum of electronic and thermal Energies -944.831986 Eh
Sum of electronic and thermal Enthalpies -944.831042 Eh
Sum of electronic and thermal Free Energies -944.901276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7648 -0.1860 1.5425 1.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1197 -130.7949 -132.6885 -3.9464 10.5281 0.2399

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