GENERAL INFO

Title: 000045554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31735
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: -958.901784185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1753 -3.9053 0.1949 6.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7160 -128.3668 -131.2527 -18.3327 2.2372 1.0576

JOB |

Energies

Energy Value Units
SCF Done: -958.901790794 Eh
Zero-point correction 0.387733 Eh
Thermal correction to Energy 0.408230 Eh
Thermal correction to Enthalpy 0.409174 Eh
Thermal correction to Gibbs Free Energy 0.335788 Eh
Sum of electronic and zero-point Energies -958.514058 Eh
Sum of electronic and thermal Energies -958.493561 Eh
Sum of electronic and thermal Enthalpies -958.492617 Eh
Sum of electronic and thermal Free Energies -958.566003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1486 -3.9418 -0.1638 6.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2162 -128.6545 -131.2225 18.7962 2.0152 -0.9173

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