GENERAL INFO

Title: 000001267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 N 5 O 2
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: -1464.93522359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0697 -3.6427 0.7029 4.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7894 -181.0448 -212.7056 -23.0649 -28.8776 -15.0576

JOB |

Energies

Energy Value Units
SCF Done: -1464.93518862 Eh
Zero-point correction 0.445437 Eh
Thermal correction to Energy 0.473064 Eh
Thermal correction to Enthalpy 0.474008 Eh
Thermal correction to Gibbs Free Energy 0.387239 Eh
Sum of electronic and zero-point Energies -1464.489751 Eh
Sum of electronic and thermal Energies -1464.462124 Eh
Sum of electronic and thermal Enthalpies -1464.461180 Eh
Sum of electronic and thermal Free Energies -1464.547949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9713 3.7558 -0.4967 4.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1567 -181.1755 -214.2892 21.9564 29.7257 -13.8398

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