GENERAL INFO

Title: 000063804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 4 O 1
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: -1179.96658299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1006 -5.3813 0.4141 5.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5296 -162.9636 -161.1259 16.3882 8.0224 1.2608

JOB |

Energies

Energy Value Units
SCF Done: -1179.96660931 Eh
Zero-point correction 0.358122 Eh
Thermal correction to Energy 0.379869 Eh
Thermal correction to Enthalpy 0.380813 Eh
Thermal correction to Gibbs Free Energy 0.304691 Eh
Sum of electronic and zero-point Energies -1179.608487 Eh
Sum of electronic and thermal Energies -1179.586740 Eh
Sum of electronic and thermal Enthalpies -1179.585796 Eh
Sum of electronic and thermal Free Energies -1179.661918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7049 5.4616 0.1030 5.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7792 -165.2984 -161.4755 -14.0384 -8.9950 -0.0522

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