GENERAL INFO

Title: 000218718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30N2O2
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: -962.588963883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0073 -4.5273 -1.4802 5.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0685 -138.9281 -138.3468 14.4146 2.4239 -7.2804

JOB |

Energies

Energy Value Units
SCF Done: -962.588877544 Eh
Zero-point correction 0.451065 Eh
Thermal correction to Energy 0.475486 Eh
Thermal correction to Enthalpy 0.476430 Eh
Thermal correction to Gibbs Free Energy 0.394472 Eh
Sum of electronic and zero-point Energies -962.137812 Eh
Sum of electronic and thermal Energies -962.113392 Eh
Sum of electronic and thermal Enthalpies -962.112447 Eh
Sum of electronic and thermal Free Energies -962.194405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1078 -2.3718 0.1054 5.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3475 -126.1684 -135.8630 12.7892 -2.3745 1.0629

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