GENERAL INFO

Title: 000201756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 N 2 O 1
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: -1226.37927028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 -0.9027 -3.5854 3.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5111 -157.7024 -175.7829 0.0841 0.0363 -7.7300

JOB |

Energies

Energy Value Units
SCF Done: -1226.37937113 Eh
Zero-point correction 0.436229 Eh
Thermal correction to Energy 0.461874 Eh
Thermal correction to Enthalpy 0.462818 Eh
Thermal correction to Gibbs Free Energy 0.375241 Eh
Sum of electronic and zero-point Energies -1225.943143 Eh
Sum of electronic and thermal Energies -1225.917497 Eh
Sum of electronic and thermal Enthalpies -1225.916553 Eh
Sum of electronic and thermal Free Energies -1226.004130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 0.6857 -3.6331 3.6973

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5073 -156.8144 -176.7421 0.0462 0.0035 6.5402

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