GENERAL INFO

Title: 000115100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93952
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: -1615.21505660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2017 6.2035 0.3256 8.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3161 -215.2915 -206.3282 41.8041 5.0302 -2.9345

JOB |

Energies

Energy Value Units
SCF Done: -1615.21504296 Eh
Zero-point correction 0.451134 Eh
Thermal correction to Energy 0.482217 Eh
Thermal correction to Enthalpy 0.483161 Eh
Thermal correction to Gibbs Free Energy 0.381712 Eh
Sum of electronic and zero-point Energies -1614.763909 Eh
Sum of electronic and thermal Energies -1614.732826 Eh
Sum of electronic and thermal Enthalpies -1614.731882 Eh
Sum of electronic and thermal Free Energies -1614.833331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2533 6.1461 -0.5244 8.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0494 -214.4476 -206.5587 -42.3964 6.5763 3.3574

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