GENERAL INFO

Title: 000045553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31769
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: -958.897354875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4373 4.1981 -0.2339 4.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1226 -129.0293 -132.3781 17.5054 -2.5287 0.4691

JOB |

Energies

Energy Value Units
SCF Done: -958.897396482 Eh
Zero-point correction 0.387636 Eh
Thermal correction to Energy 0.407983 Eh
Thermal correction to Enthalpy 0.408927 Eh
Thermal correction to Gibbs Free Energy 0.337314 Eh
Sum of electronic and zero-point Energies -958.509761 Eh
Sum of electronic and thermal Energies -958.489413 Eh
Sum of electronic and thermal Enthalpies -958.488469 Eh
Sum of electronic and thermal Free Energies -958.560082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5797 -4.0860 0.5141 4.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4591 -127.3710 -132.6238 -17.3005 3.6332 0.7371

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