GENERAL INFO

Title: 000037264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 5 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: -1502.73164317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5392 -2.8555 -2.3744 4.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0854 -169.7954 -183.9388 -3.6691 -8.9124 1.1656

JOB |

Energies

Energy Value Units
SCF Done: -1502.73161935 Eh
Zero-point correction 0.483858 Eh
Thermal correction to Energy 0.516704 Eh
Thermal correction to Enthalpy 0.517648 Eh
Thermal correction to Gibbs Free Energy 0.417378 Eh
Sum of electronic and zero-point Energies -1502.247761 Eh
Sum of electronic and thermal Energies -1502.214915 Eh
Sum of electronic and thermal Enthalpies -1502.213971 Eh
Sum of electronic and thermal Free Energies -1502.314241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5410 2.7202 2.5270 4.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6424 -170.2084 -184.0518 3.0460 9.0132 1.6678

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