GENERAL INFO

Title: 000051036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1481.88006234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4129 -3.4525 -0.6127 3.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0463 -187.2951 -174.5505 -14.2214 -12.7573 19.2713

JOB |

Energies

Energy Value Units
SCF Done: -1481.88011687 Eh
Zero-point correction 0.407467 Eh
Thermal correction to Energy 0.436158 Eh
Thermal correction to Enthalpy 0.437103 Eh
Thermal correction to Gibbs Free Energy 0.347346 Eh
Sum of electronic and zero-point Energies -1481.472650 Eh
Sum of electronic and thermal Energies -1481.443958 Eh
Sum of electronic and thermal Enthalpies -1481.443014 Eh
Sum of electronic and thermal Free Energies -1481.532771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9992 3.5678 -0.7475 3.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1178 -192.5288 -170.6156 -5.6935 17.5767 -16.7846

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