GENERAL INFO

Title: 000276847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N2O6
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: -1563.83445069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 -11.1696 4.6650 12.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1395 -205.3561 -199.0141 5.9634 -16.4312 5.9043

JOB |

Energies

Energy Value Units
SCF Done: -1563.83451632 Eh
Zero-point correction 0.444397 Eh
Thermal correction to Energy 0.476550 Eh
Thermal correction to Enthalpy 0.477494 Eh
Thermal correction to Gibbs Free Energy 0.374926 Eh
Sum of electronic and zero-point Energies -1563.390119 Eh
Sum of electronic and thermal Energies -1563.357966 Eh
Sum of electronic and thermal Enthalpies -1563.357022 Eh
Sum of electronic and thermal Free Energies -1563.459591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0365 -12.1498 0.7862 12.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9131 -212.5805 -199.6774 -5.2065 -3.4661 -1.2678

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