GENERAL INFO

Title: 000064424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -883.892655637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5370 -2.3468 -1.1376 3.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8257 -127.5023 -128.4066 3.6058 5.9324 -1.6471

JOB |

Energies

Energy Value Units
SCF Done: -883.892493208 Eh
Zero-point correction 0.388728 Eh
Thermal correction to Energy 0.406351 Eh
Thermal correction to Enthalpy 0.407296 Eh
Thermal correction to Gibbs Free Energy 0.340492 Eh
Sum of electronic and zero-point Energies -883.503765 Eh
Sum of electronic and thermal Energies -883.486142 Eh
Sum of electronic and thermal Enthalpies -883.485198 Eh
Sum of electronic and thermal Free Energies -883.552001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5335 -2.5917 0.3092 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4071 -128.5388 -127.3349 -5.7299 4.3592 1.5395

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