GENERAL INFO

Title: 000155996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95722
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: -1562.09426010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 -0.0022 0.0022 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3669 -177.3114 -158.3329 -1.2567 5.6914 -5.0105

JOB |

Energies

Energy Value Units
SCF Done: -1562.09428569 Eh
Zero-point correction 0.430883 Eh
Thermal correction to Energy 0.462469 Eh
Thermal correction to Enthalpy 0.463413 Eh
Thermal correction to Gibbs Free Energy 0.361647 Eh
Sum of electronic and zero-point Energies -1561.663403 Eh
Sum of electronic and thermal Energies -1561.631817 Eh
Sum of electronic and thermal Enthalpies -1561.630873 Eh
Sum of electronic and thermal Free Energies -1561.732639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 0.0018 0.0013 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1029 -169.8222 -166.0802 2.9518 -2.2106 11.7315

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