GENERAL INFO

Title: 000088194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 3 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: -1237.83542877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3660 -4.5908 -1.3590 5.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7313 -165.4267 -168.9958 11.9668 1.5926 6.6616

JOB |

Energies

Energy Value Units
SCF Done: -1237.83541416 Eh
Zero-point correction 0.348421 Eh
Thermal correction to Energy 0.371423 Eh
Thermal correction to Enthalpy 0.372367 Eh
Thermal correction to Gibbs Free Energy 0.292407 Eh
Sum of electronic and zero-point Energies -1237.486994 Eh
Sum of electronic and thermal Energies -1237.463992 Eh
Sum of electronic and thermal Enthalpies -1237.463047 Eh
Sum of electronic and thermal Free Energies -1237.543007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4281 -4.7411 -0.3817 5.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1766 -161.1472 -173.0526 -12.4422 -1.8092 -4.3217

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