GENERAL INFO

Title: 000004887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 N 5 O 4
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: -1615.21906100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2412 4.9355 -0.3678 7.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.4114 -192.7908 -206.3911 8.9961 -1.1446 -1.2132

JOB |

Energies

Energy Value Units
SCF Done: -1615.21906148 Eh
Zero-point correction 0.451491 Eh
Thermal correction to Energy 0.482569 Eh
Thermal correction to Enthalpy 0.483513 Eh
Thermal correction to Gibbs Free Energy 0.381271 Eh
Sum of electronic and zero-point Energies -1614.767571 Eh
Sum of electronic and thermal Energies -1614.736493 Eh
Sum of electronic and thermal Enthalpies -1614.735548 Eh
Sum of electronic and thermal Free Energies -1614.837790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2655 4.9176 -0.1080 7.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.0095 -192.5454 -206.4875 9.1925 -0.0920 -0.3464

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