GENERAL INFO

Title: 000147903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 O 6
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: -1447.38171884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0243 0.0223 0.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6823 -159.5172 -182.2142 13.1059 -0.0747 3.2519

JOB |

Energies

Energy Value Units
SCF Done: -1447.38166869 Eh
Zero-point correction 0.463515 Eh
Thermal correction to Energy 0.494926 Eh
Thermal correction to Enthalpy 0.495871 Eh
Thermal correction to Gibbs Free Energy 0.398490 Eh
Sum of electronic and zero-point Energies -1446.918154 Eh
Sum of electronic and thermal Energies -1446.886742 Eh
Sum of electronic and thermal Enthalpies -1446.885798 Eh
Sum of electronic and thermal Free Energies -1446.983179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0109 -0.0305 0.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7327 -162.5305 -180.1611 -10.8496 6.2017 -7.0516

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