GENERAL INFO

Title: 000047186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30504
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: -1036.29150569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3684 -3.7430 1.9430 4.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0920 -136.1646 -143.1712 1.0331 7.0931 1.1002

JOB |

Energies

Energy Value Units
SCF Done: -1036.29142747 Eh
Zero-point correction 0.418639 Eh
Thermal correction to Energy 0.442298 Eh
Thermal correction to Enthalpy 0.443242 Eh
Thermal correction to Gibbs Free Energy 0.360114 Eh
Sum of electronic and zero-point Energies -1035.872788 Eh
Sum of electronic and thermal Energies -1035.849130 Eh
Sum of electronic and thermal Enthalpies -1035.848186 Eh
Sum of electronic and thermal Free Energies -1035.931313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5153 3.8411 -1.6141 4.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1245 -136.0979 -142.6478 -2.1628 -7.5368 2.2648

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