GENERAL INFO

Title: 000078574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 3 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1090.92035079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8560 0.9501 1.7982 2.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2006 -116.4892 -138.2196 21.1326 -3.1112 0.4031

JOB |

Energies

Energy Value Units
SCF Done: -1090.92029557 Eh
Zero-point correction 0.439758 Eh
Thermal correction to Energy 0.465059 Eh
Thermal correction to Enthalpy 0.466004 Eh
Thermal correction to Gibbs Free Energy 0.382537 Eh
Sum of electronic and zero-point Energies -1090.480537 Eh
Sum of electronic and thermal Energies -1090.455236 Eh
Sum of electronic and thermal Enthalpies -1090.454292 Eh
Sum of electronic and thermal Free Energies -1090.537759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9699 -1.0932 -0.1902 1.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4856 -121.9435 -139.0449 15.2796 1.6910 -0.0639

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