GENERAL INFO

Title: 000051596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 O 2
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: -960.197589934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9605 -4.1665 -2.8721 5.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3057 -129.5870 -135.2774 -13.3717 -6.2821 -1.8851

JOB |

Energies

Energy Value Units
SCF Done: -960.197613229 Eh
Zero-point correction 0.411555 Eh
Thermal correction to Energy 0.432609 Eh
Thermal correction to Enthalpy 0.433553 Eh
Thermal correction to Gibbs Free Energy 0.360520 Eh
Sum of electronic and zero-point Energies -959.786058 Eh
Sum of electronic and thermal Energies -959.765005 Eh
Sum of electronic and thermal Enthalpies -959.764060 Eh
Sum of electronic and thermal Free Energies -959.837093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7936 4.1656 2.9803 5.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6683 -131.1743 -135.4537 13.3341 7.0291 -2.2527

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