GENERAL INFO

Title: 000247530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149929
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: -886.232812383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3868 -2.2077 -3.1685 4.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7298 -121.5775 -136.3006 3.9680 0.4194 2.6605

JOB |

Energies

Energy Value Units
SCF Done: -886.232869378 Eh
Zero-point correction 0.430460 Eh
Thermal correction to Energy 0.450732 Eh
Thermal correction to Enthalpy 0.451677 Eh
Thermal correction to Gibbs Free Energy 0.380310 Eh
Sum of electronic and zero-point Energies -885.802410 Eh
Sum of electronic and thermal Energies -885.782137 Eh
Sum of electronic and thermal Enthalpies -885.781193 Eh
Sum of electronic and thermal Free Energies -885.852559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4479 -2.3653 -3.0041 4.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2082 -121.3062 -136.3976 4.1449 0.7555 2.0776

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