GENERAL INFO

Title: 000100056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1607.40912963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2501 3.3231 -1.9390 4.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8264 -173.3683 -195.0567 4.5551 -42.3613 -6.5830

JOB |

Energies

Energy Value Units
SCF Done: -1607.40907521 Eh
Zero-point correction 0.407109 Eh
Thermal correction to Energy 0.437112 Eh
Thermal correction to Enthalpy 0.438056 Eh
Thermal correction to Gibbs Free Energy 0.339644 Eh
Sum of electronic and zero-point Energies -1607.001966 Eh
Sum of electronic and thermal Energies -1606.971963 Eh
Sum of electronic and thermal Enthalpies -1606.971019 Eh
Sum of electronic and thermal Free Energies -1607.069432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2130 -3.4474 -1.7351 4.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5046 -172.3928 -196.8461 6.7610 41.4305 4.8033

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