GENERAL INFO

Title: 000127153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 O 1
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: -885.020435630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1856 2.2387 0.7908 2.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3822 -114.7346 -132.4640 8.6518 2.5476 -6.1986

JOB |

Energies

Energy Value Units
SCF Done: -885.020382389 Eh
Zero-point correction 0.404806 Eh
Thermal correction to Energy 0.426468 Eh
Thermal correction to Enthalpy 0.427413 Eh
Thermal correction to Gibbs Free Energy 0.352172 Eh
Sum of electronic and zero-point Energies -884.615577 Eh
Sum of electronic and thermal Energies -884.593914 Eh
Sum of electronic and thermal Enthalpies -884.592970 Eh
Sum of electronic and thermal Free Energies -884.668210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0874 -2.2062 0.8929 2.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1271 -112.9871 -133.0599 8.8088 -3.0481 5.2116

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