GENERAL INFO

Title: 000150217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 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: -1562.13163609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4239 -2.1957 -3.0566 5.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7337 -184.1143 -182.9593 25.4700 6.4111 5.5905

JOB |

Energies

Energy Value Units
SCF Done: -1562.13160456 Eh
Zero-point correction 0.432484 Eh
Thermal correction to Energy 0.463682 Eh
Thermal correction to Enthalpy 0.464626 Eh
Thermal correction to Gibbs Free Energy 0.366457 Eh
Sum of electronic and zero-point Energies -1561.699121 Eh
Sum of electronic and thermal Energies -1561.667922 Eh
Sum of electronic and thermal Enthalpies -1561.666978 Eh
Sum of electronic and thermal Free Energies -1561.765148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3433 -2.7197 -2.7037 5.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4775 -181.0335 -184.3902 26.4175 2.9947 5.5486

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