GENERAL INFO

Title: 000209268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123005
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: -1036.30101647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1424 -5.0399 -1.0145 5.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1662 -144.5811 -145.8442 7.9691 5.9386 -1.1021

JOB |

Energies

Energy Value Units
SCF Done: -1036.30096760 Eh
Zero-point correction 0.419117 Eh
Thermal correction to Energy 0.443351 Eh
Thermal correction to Enthalpy 0.444295 Eh
Thermal correction to Gibbs Free Energy 0.362128 Eh
Sum of electronic and zero-point Energies -1035.881851 Eh
Sum of electronic and thermal Energies -1035.857617 Eh
Sum of electronic and thermal Enthalpies -1035.856673 Eh
Sum of electronic and thermal Free Energies -1035.938840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1239 -5.1253 -0.4887 5.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8406 -143.8073 -146.5914 7.3504 1.6211 -2.4810

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