GENERAL INFO

Title: 000287761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O
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: -886.209486763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3421 -0.8722 -0.1131 1.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4845 -120.2842 -122.1728 -7.1037 -2.3521 -0.5035

JOB |

Energies

Energy Value Units
SCF Done: -886.209490886 Eh
Zero-point correction 0.427953 Eh
Thermal correction to Energy 0.449045 Eh
Thermal correction to Enthalpy 0.449989 Eh
Thermal correction to Gibbs Free Energy 0.378849 Eh
Sum of electronic and zero-point Energies -885.781538 Eh
Sum of electronic and thermal Energies -885.760446 Eh
Sum of electronic and thermal Enthalpies -885.759502 Eh
Sum of electronic and thermal Free Energies -885.830642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3267 -0.9003 -0.0684 1.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5071 -120.6286 -122.0721 -7.4443 -2.0561 -0.4643

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