GENERAL INFO

Title: 000164606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1036.29260378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2464 -2.8158 1.9121 3.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1547 -132.4558 -145.6812 10.4257 -4.0766 -0.3159

JOB |

Energies

Energy Value Units
SCF Done: -1036.29252974 Eh
Zero-point correction 0.424081 Eh
Thermal correction to Energy 0.445403 Eh
Thermal correction to Enthalpy 0.446347 Eh
Thermal correction to Gibbs Free Energy 0.374853 Eh
Sum of electronic and zero-point Energies -1035.868448 Eh
Sum of electronic and thermal Energies -1035.847127 Eh
Sum of electronic and thermal Enthalpies -1035.846183 Eh
Sum of electronic and thermal Free Energies -1035.917677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1849 -2.7111 -2.0639 3.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6644 -132.7470 -145.5803 -10.0797 -4.4285 1.0312

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