GENERAL INFO

Title: 000190863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 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: -1239.07400825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3837 -3.3160 -1.3611 4.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6948 -175.4908 -163.5720 13.2299 13.0200 -2.1568

JOB |

Energies

Energy Value Units
SCF Done: -1239.07406473 Eh
Zero-point correction 0.373198 Eh
Thermal correction to Energy 0.396203 Eh
Thermal correction to Enthalpy 0.397147 Eh
Thermal correction to Gibbs Free Energy 0.320186 Eh
Sum of electronic and zero-point Energies -1238.700867 Eh
Sum of electronic and thermal Energies -1238.677862 Eh
Sum of electronic and thermal Enthalpies -1238.676917 Eh
Sum of electronic and thermal Free Energies -1238.753879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4355 3.8490 -1.2897 4.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5041 -180.7238 -163.5640 4.9968 -11.5665 5.0015

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