GENERAL INFO

Title: 000292613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H22N2O7
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: -1676.03025616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0156 3.5906 -4.7010 6.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0957 -204.7054 -207.2538 -11.0065 -25.6791 -4.5818

JOB |

Energies

Energy Value Units
SCF Done: -1676.03026034 Eh
Zero-point correction 0.437477 Eh
Thermal correction to Energy 0.468371 Eh
Thermal correction to Enthalpy 0.469315 Eh
Thermal correction to Gibbs Free Energy 0.368848 Eh
Sum of electronic and zero-point Energies -1675.592783 Eh
Sum of electronic and thermal Energies -1675.561889 Eh
Sum of electronic and thermal Enthalpies -1675.560945 Eh
Sum of electronic and thermal Free Energies -1675.661413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2152 3.4918 4.6431 6.6399

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2594 -205.7057 -207.3817 8.4842 -25.7554 5.6651

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