GENERAL INFO

Title: 000108334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 O 1
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: -885.043674324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3441 3.4860 -2.0290 4.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3899 -137.9759 -123.6747 1.7130 -3.7273 7.3183

JOB |

Energies

Energy Value Units
SCF Done: -885.043550971 Eh
Zero-point correction 0.407041 Eh
Thermal correction to Energy 0.426942 Eh
Thermal correction to Enthalpy 0.427886 Eh
Thermal correction to Gibbs Free Energy 0.358517 Eh
Sum of electronic and zero-point Energies -884.636510 Eh
Sum of electronic and thermal Energies -884.616609 Eh
Sum of electronic and thermal Enthalpies -884.615665 Eh
Sum of electronic and thermal Free Energies -884.685034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0183 3.4988 -1.7621 4.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9636 -137.0068 -122.6038 6.0801 -4.6938 5.2549

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