GENERAL INFO

Title: 000221533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H37NO
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: -798.845904937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 -1.0322 -2.2332 2.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1502 -122.8723 -126.8350 10.0234 12.4904 -1.3772

JOB |

Energies

Energy Value Units
SCF Done: -798.845883681 Eh
Zero-point correction 0.512441 Eh
Thermal correction to Energy 0.538742 Eh
Thermal correction to Enthalpy 0.539686 Eh
Thermal correction to Gibbs Free Energy 0.451002 Eh
Sum of electronic and zero-point Energies -798.333443 Eh
Sum of electronic and thermal Energies -798.307142 Eh
Sum of electronic and thermal Enthalpies -798.306198 Eh
Sum of electronic and thermal Free Energies -798.394882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.9928 -2.2508 2.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0010 -123.0341 -126.8181 9.7340 12.6393 -1.4280

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