GENERAL INFO

Title: 000068413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3 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: -1501.66461546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0340 -5.9344 -0.5707 12.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3929 -184.8232 -174.9155 9.9100 2.1722 6.1821

JOB |

Energies

Energy Value Units
SCF Done: -1501.66458781 Eh
Zero-point correction 0.399540 Eh
Thermal correction to Energy 0.424899 Eh
Thermal correction to Enthalpy 0.425843 Eh
Thermal correction to Gibbs Free Energy 0.343022 Eh
Sum of electronic and zero-point Energies -1501.265048 Eh
Sum of electronic and thermal Energies -1501.239689 Eh
Sum of electronic and thermal Enthalpies -1501.238745 Eh
Sum of electronic and thermal Free Energies -1501.321566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0343 -5.9219 0.6850 12.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7376 -183.9674 -175.1798 -9.7096 3.2656 -6.0727

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