GENERAL INFO

Title: 000041274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -958.966680493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6223 -3.8423 0.0579 6.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5928 -132.3822 -128.2559 5.4024 -10.6783 6.7850

JOB |

Energies

Energy Value Units
SCF Done: -958.966654257 Eh
Zero-point correction 0.386057 Eh
Thermal correction to Energy 0.406734 Eh
Thermal correction to Enthalpy 0.407679 Eh
Thermal correction to Gibbs Free Energy 0.334706 Eh
Sum of electronic and zero-point Energies -958.580597 Eh
Sum of electronic and thermal Energies -958.559920 Eh
Sum of electronic and thermal Enthalpies -958.558976 Eh
Sum of electronic and thermal Free Energies -958.631948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5972 -3.2806 2.0581 6.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8564 -125.4894 -135.5753 0.1705 -12.6153 5.0730

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