GENERAL INFO

Title: 000052350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 2
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: -962.536667118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8363 -2.0243 3.9619 4.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5439 -134.3328 -133.7065 5.8885 -5.7632 5.4625

JOB |

Energies

Energy Value Units
SCF Done: -962.536574212 Eh
Zero-point correction 0.450161 Eh
Thermal correction to Energy 0.475494 Eh
Thermal correction to Enthalpy 0.476438 Eh
Thermal correction to Gibbs Free Energy 0.391399 Eh
Sum of electronic and zero-point Energies -962.086413 Eh
Sum of electronic and thermal Energies -962.061080 Eh
Sum of electronic and thermal Enthalpies -962.060136 Eh
Sum of electronic and thermal Free Energies -962.145175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0558 -2.2699 -3.7126 4.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9630 -137.6802 -132.2997 -5.2633 -4.3085 -5.7842

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