GENERAL INFO

Title: 000293774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O8
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: -1638.22276681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2353 -5.8134 1.4527 6.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3164 -186.9060 -203.0328 -15.9401 14.3532 -3.3416

JOB |

Energies

Energy Value Units
SCF Done: -1638.22270260 Eh
Zero-point correction 0.446819 Eh
Thermal correction to Energy 0.477544 Eh
Thermal correction to Enthalpy 0.478488 Eh
Thermal correction to Gibbs Free Energy 0.380546 Eh
Sum of electronic and zero-point Energies -1637.775884 Eh
Sum of electronic and thermal Energies -1637.745159 Eh
Sum of electronic and thermal Enthalpies -1637.744215 Eh
Sum of electronic and thermal Free Energies -1637.842156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2837 -6.6933 1.2170 6.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9184 -204.2869 -200.0936 -16.8116 14.1642 0.5092

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