GENERAL INFO

Title: 000220363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133507
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: -962.484383192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2600 -4.5223 2.2487 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9742 -136.5642 -139.2618 -13.5056 7.7154 1.2591

JOB |

Energies

Energy Value Units
SCF Done: -962.484416132 Eh
Zero-point correction 0.449398 Eh
Thermal correction to Energy 0.474618 Eh
Thermal correction to Enthalpy 0.475563 Eh
Thermal correction to Gibbs Free Energy 0.389479 Eh
Sum of electronic and zero-point Energies -962.035018 Eh
Sum of electronic and thermal Energies -962.009798 Eh
Sum of electronic and thermal Enthalpies -962.008853 Eh
Sum of electronic and thermal Free Energies -962.094937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7972 -4.4465 2.2735 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5548 -131.9612 -139.9081 -14.8139 8.2182 0.5987

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