GENERAL INFO

Title: 000132481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1647.84136166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7333 -2.1872 -4.0839 14.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2573 -175.7907 -195.6549 19.8974 14.0563 -10.9676

JOB |

Energies

Energy Value Units
SCF Done: -1647.84130959 Eh
Zero-point correction 0.461325 Eh
Thermal correction to Energy 0.492702 Eh
Thermal correction to Enthalpy 0.493646 Eh
Thermal correction to Gibbs Free Energy 0.395296 Eh
Sum of electronic and zero-point Energies -1647.379985 Eh
Sum of electronic and thermal Energies -1647.348607 Eh
Sum of electronic and thermal Enthalpies -1647.347663 Eh
Sum of electronic and thermal Free Energies -1647.446014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6634 -1.4265 4.6209 14.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2151 -175.6235 -196.3340 -17.2624 17.4044 9.6044

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