GENERAL INFO

Title: 000000136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1607.80196083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.5698 10.9150 8.9164 25.7661

Quadrupole moment

XX YY ZZ XY XZ YZ
51.7892 -174.2840 -187.8091 -41.4855 2.8345 -1.8633

JOB |

Energies

Energy Value Units
SCF Done: -1607.80198730 Eh
Zero-point correction 0.422071 Eh
Thermal correction to Energy 0.452767 Eh
Thermal correction to Enthalpy 0.453711 Eh
Thermal correction to Gibbs Free Energy 0.354589 Eh
Sum of electronic and zero-point Energies -1607.379916 Eh
Sum of electronic and thermal Energies -1607.349220 Eh
Sum of electronic and thermal Enthalpies -1607.348276 Eh
Sum of electronic and thermal Free Energies -1607.447398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.2550 13.0074 4.8279 26.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
58.8850 -185.8431 -178.3638 18.8872 31.0745 2.4499

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