GENERAL INFO

Title: 000000010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5385
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: -1683.77011589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2322 8.9320 7.5686 12.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0203 -200.6736 -180.0552 -3.5713 0.5284 14.5365

JOB |

Energies

Energy Value Units
SCF Done: -1683.77008202 Eh
Zero-point correction 0.436040 Eh
Thermal correction to Energy 0.467647 Eh
Thermal correction to Enthalpy 0.468591 Eh
Thermal correction to Gibbs Free Energy 0.372592 Eh
Sum of electronic and zero-point Energies -1683.334042 Eh
Sum of electronic and thermal Energies -1683.302435 Eh
Sum of electronic and thermal Enthalpies -1683.301491 Eh
Sum of electronic and thermal Free Energies -1683.397490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8202 11.1401 -4.7870 12.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3148 -191.8325 -189.4790 2.4377 3.3819 -16.8798

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