GENERAL INFO

Title: 000135896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 23 N 2 O 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1639.32780515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.1818 1.7837 -1.6492 23.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
49.8992 -173.3093 -203.2517 -7.2701 10.2521 23.9814

JOB |

Energies

Energy Value Units
SCF Done: -1639.32775916 Eh
Zero-point correction 0.449493 Eh
Thermal correction to Energy 0.479607 Eh
Thermal correction to Enthalpy 0.480551 Eh
Thermal correction to Gibbs Free Energy 0.383818 Eh
Sum of electronic and zero-point Energies -1638.878266 Eh
Sum of electronic and thermal Energies -1638.848152 Eh
Sum of electronic and thermal Enthalpies -1638.847208 Eh
Sum of electronic and thermal Free Energies -1638.943941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.7869 0.7698 3.2852 24.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
55.5958 -160.2084 -214.9823 2.0743 22.7307 3.6359

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