GENERAL INFO

Title: 000065824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 4
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: -1186.58354010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9278 0.3897 -6.2294 6.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9266 -160.0475 -149.2635 23.1379 15.2101 8.4368

JOB |

Energies

Energy Value Units
SCF Done: -1186.58352233 Eh
Zero-point correction 0.427069 Eh
Thermal correction to Energy 0.453849 Eh
Thermal correction to Enthalpy 0.454793 Eh
Thermal correction to Gibbs Free Energy 0.365499 Eh
Sum of electronic and zero-point Energies -1186.156453 Eh
Sum of electronic and thermal Energies -1186.129673 Eh
Sum of electronic and thermal Enthalpies -1186.128729 Eh
Sum of electronic and thermal Free Energies -1186.218023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7671 2.4432 -5.7952 6.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9906 -166.5017 -145.2615 13.7648 22.2282 1.8729

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