GENERAL INFO

Title: 000289255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO
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: -870.210013353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2065 -2.4667 0.3194 2.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8157 -119.0904 -126.2570 2.1921 -1.4142 1.9208

JOB |

Energies

Energy Value Units
SCF Done: -870.209939486 Eh
Zero-point correction 0.436000 Eh
Thermal correction to Energy 0.459103 Eh
Thermal correction to Enthalpy 0.460048 Eh
Thermal correction to Gibbs Free Energy 0.381305 Eh
Sum of electronic and zero-point Energies -869.773940 Eh
Sum of electronic and thermal Energies -869.750836 Eh
Sum of electronic and thermal Enthalpies -869.749892 Eh
Sum of electronic and thermal Free Energies -869.828634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5080 2.3811 -0.5496 2.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3885 -118.9621 -126.3127 0.8444 1.6530 0.7953

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