GENERAL INFO

Title: 000085057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 4 O 8
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: -1628.52518248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0167 6.3705 -0.0023 7.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.4055 -192.0883 -178.7541 30.2561 0.0270 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1628.52518199 Eh
Zero-point correction 0.346879 Eh
Thermal correction to Energy 0.374487 Eh
Thermal correction to Enthalpy 0.375431 Eh
Thermal correction to Gibbs Free Energy 0.283912 Eh
Sum of electronic and zero-point Energies -1628.178303 Eh
Sum of electronic and thermal Energies -1628.150695 Eh
Sum of electronic and thermal Enthalpies -1628.149751 Eh
Sum of electronic and thermal Free Energies -1628.241270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0472 6.3511 0.0001 7.5310

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.0650 -192.3280 -178.7542 30.8811 0.0502 -0.0043

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