GENERAL INFO

Title: 000003904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1682.65193468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9815 -4.9061 -6.9641 14.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-793.8911 -242.4139 -228.5377 56.4917 -7.6731 -16.7706

JOB |

Energies

Energy Value Units
SCF Done: -1682.65188090 Eh
Zero-point correction 0.408024 Eh
Thermal correction to Energy 0.439573 Eh
Thermal correction to Enthalpy 0.440517 Eh
Thermal correction to Gibbs Free Energy 0.339942 Eh
Sum of electronic and zero-point Energies -1682.243857 Eh
Sum of electronic and thermal Energies -1682.212308 Eh
Sum of electronic and thermal Enthalpies -1682.211364 Eh
Sum of electronic and thermal Free Energies -1682.311939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4999 -4.1187 8.7486 16.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-800.8268 -234.5319 -235.6871 -27.9157 38.2185 20.4618

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