GENERAL INFO

Title: 000149436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 7 O 7
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: -1683.75969589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7182 11.6221 -10.7195 16.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3078 -172.5396 -205.3206 27.5470 -22.7367 3.3695

JOB |

Energies

Energy Value Units
SCF Done: -1683.75963968 Eh
Zero-point correction 0.434740 Eh
Thermal correction to Energy 0.467428 Eh
Thermal correction to Enthalpy 0.468372 Eh
Thermal correction to Gibbs Free Energy 0.364581 Eh
Sum of electronic and zero-point Energies -1683.324899 Eh
Sum of electronic and thermal Energies -1683.292212 Eh
Sum of electronic and thermal Enthalpies -1683.291268 Eh
Sum of electronic and thermal Free Energies -1683.395059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9978 5.4022 14.7489 16.8133

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9746 -178.8134 -203.8116 -13.7757 -33.5929 7.9007

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