GENERAL INFO

Title: 000072989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 7 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: -1609.81374737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9464 -2.1125 5.0802 12.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3497 -191.0832 -179.8332 27.9979 -1.4508 -11.4335

JOB |

Energies

Energy Value Units
SCF Done: -1609.81369431 Eh
Zero-point correction 0.454774 Eh
Thermal correction to Energy 0.486142 Eh
Thermal correction to Enthalpy 0.487086 Eh
Thermal correction to Gibbs Free Energy 0.390087 Eh
Sum of electronic and zero-point Energies -1609.358920 Eh
Sum of electronic and thermal Energies -1609.327553 Eh
Sum of electronic and thermal Enthalpies -1609.326609 Eh
Sum of electronic and thermal Free Energies -1609.423608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0465 -3.5836 7.4447 12.2517

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8424 -209.5166 -178.8214 7.6900 -8.1498 2.6418

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