GENERAL INFO

Title: 000247219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H35NO
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: -835.757504024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9055 3.9651 0.6709 4.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8550 -134.5560 -124.9275 -22.6216 -3.8639 -1.5251

JOB |

Energies

Energy Value Units
SCF Done: -835.757365295 Eh
Zero-point correction 0.498148 Eh
Thermal correction to Energy 0.522506 Eh
Thermal correction to Enthalpy 0.523450 Eh
Thermal correction to Gibbs Free Energy 0.439165 Eh
Sum of electronic and zero-point Energies -835.259218 Eh
Sum of electronic and thermal Energies -835.234859 Eh
Sum of electronic and thermal Enthalpies -835.233915 Eh
Sum of electronic and thermal Free Energies -835.318200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9068 4.0108 0.2842 4.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2015 -134.9066 -124.7031 -23.5195 -1.7675 -0.4307

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