GENERAL INFO

Title: 000023666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15970
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: -962.555838065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5073 2.5875 -1.2261 3.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4567 -118.6166 -138.7446 1.1858 0.2052 3.1265

JOB |

Energies

Energy Value Units
SCF Done: -962.555815075 Eh
Zero-point correction 0.449538 Eh
Thermal correction to Energy 0.474252 Eh
Thermal correction to Enthalpy 0.475196 Eh
Thermal correction to Gibbs Free Energy 0.394720 Eh
Sum of electronic and zero-point Energies -962.106277 Eh
Sum of electronic and thermal Energies -962.081563 Eh
Sum of electronic and thermal Enthalpies -962.080619 Eh
Sum of electronic and thermal Free Energies -962.161095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2054 -2.6707 1.3735 3.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8583 -118.1216 -139.2855 -1.3994 -0.8191 2.5052

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