GENERAL INFO

Title: 000207182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO3
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: -982.425455744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6139 -2.4590 2.5807 3.6171

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6633 -130.0124 -132.8773 -17.7235 9.9939 -1.4694

JOB |

Energies

Energy Value Units
SCF Done: -982.425363052 Eh
Zero-point correction 0.438420 Eh
Thermal correction to Energy 0.463740 Eh
Thermal correction to Enthalpy 0.464684 Eh
Thermal correction to Gibbs Free Energy 0.376490 Eh
Sum of electronic and zero-point Energies -981.986943 Eh
Sum of electronic and thermal Energies -981.961624 Eh
Sum of electronic and thermal Enthalpies -981.960679 Eh
Sum of electronic and thermal Free Energies -982.048873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5467 2.7443 -2.2924 3.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6770 -132.3760 -131.9817 18.3732 -9.7782 -1.3707

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