GENERAL INFO

Title: 000287760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO
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: -830.947226324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7208 1.0282 -0.3068 2.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9392 -119.3971 -117.3472 7.0675 6.2747 -2.3044

JOB |

Energies

Energy Value Units
SCF Done: -830.947227864 Eh
Zero-point correction 0.413136 Eh
Thermal correction to Energy 0.432663 Eh
Thermal correction to Enthalpy 0.433607 Eh
Thermal correction to Gibbs Free Energy 0.366381 Eh
Sum of electronic and zero-point Energies -830.534092 Eh
Sum of electronic and thermal Energies -830.514565 Eh
Sum of electronic and thermal Enthalpies -830.513621 Eh
Sum of electronic and thermal Free Energies -830.580847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6788 -1.0853 0.3403 2.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7447 -120.0638 -117.1621 -7.1714 -6.0369 -2.4250

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