GENERAL INFO

Title: 000296204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H20N2O3
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: -1374.17765565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2196 0.6484 2.0207 3.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0742 -173.3181 -171.9096 15.4356 -8.1776 -0.3543

JOB |

Energies

Energy Value Units
SCF Done: -1374.17767290 Eh
Zero-point correction 0.397723 Eh
Thermal correction to Energy 0.423853 Eh
Thermal correction to Enthalpy 0.424797 Eh
Thermal correction to Gibbs Free Energy 0.338395 Eh
Sum of electronic and zero-point Energies -1373.779950 Eh
Sum of electronic and thermal Energies -1373.753820 Eh
Sum of electronic and thermal Enthalpies -1373.752876 Eh
Sum of electronic and thermal Free Energies -1373.839278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2643 0.3326 -2.0263 3.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.4022 -171.6198 -172.0900 -13.1362 -7.6900 0.7100

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