GENERAL INFO

Title: 000214702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2O8
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: -1600.17055126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3283 5.1033 -1.2332 5.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3273 -184.7912 -203.1640 15.2081 -10.8497 10.4220

JOB |

Energies

Energy Value Units
SCF Done: -1600.17059009 Eh
Zero-point correction 0.438560 Eh
Thermal correction to Energy 0.469994 Eh
Thermal correction to Enthalpy 0.470938 Eh
Thermal correction to Gibbs Free Energy 0.372772 Eh
Sum of electronic and zero-point Energies -1599.732031 Eh
Sum of electronic and thermal Energies -1599.700596 Eh
Sum of electronic and thermal Enthalpies -1599.699652 Eh
Sum of electronic and thermal Free Energies -1599.797819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5176 -5.1499 -0.3468 5.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0197 -190.8548 -195.5506 -17.2871 6.4823 13.8569

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