GENERAL INFO

Title: 000223219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H29NO
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: -794.076606323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4160 0.7653 -0.4045 0.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5897 -118.3291 -108.8133 1.2802 4.0697 -5.0408

JOB |

Energies

Energy Value Units
SCF Done: -794.076615283 Eh
Zero-point correction 0.422843 Eh
Thermal correction to Energy 0.445677 Eh
Thermal correction to Enthalpy 0.446621 Eh
Thermal correction to Gibbs Free Energy 0.367214 Eh
Sum of electronic and zero-point Energies -793.653772 Eh
Sum of electronic and thermal Energies -793.630938 Eh
Sum of electronic and thermal Enthalpies -793.629994 Eh
Sum of electronic and thermal Free Energies -793.709402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4224 0.7677 0.3925 0.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5908 -118.0670 -109.0073 -1.1552 4.1020 5.3292

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