GENERAL INFO

Title: 000211055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135068
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: -945.334220827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3598 -0.9445 2.3796 2.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2511 -129.0202 -132.8213 -6.1021 5.4774 1.6243

JOB |

Energies

Energy Value Units
SCF Done: -945.334111559 Eh
Zero-point correction 0.437449 Eh
Thermal correction to Energy 0.461447 Eh
Thermal correction to Enthalpy 0.462391 Eh
Thermal correction to Gibbs Free Energy 0.384068 Eh
Sum of electronic and zero-point Energies -944.896663 Eh
Sum of electronic and thermal Energies -944.872665 Eh
Sum of electronic and thermal Enthalpies -944.871721 Eh
Sum of electronic and thermal Free Energies -944.950043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 1.2061 2.2729 2.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5749 -127.9751 -133.5732 -6.4383 -5.0452 -1.9815

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