GENERAL INFO

Title: 000187960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 N 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: -994.213242646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0528 3.9054 0.5552 3.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7103 -134.1944 -146.3102 1.9128 1.6545 1.3251

JOB |

Energies

Energy Value Units
SCF Done: -994.213227535 Eh
Zero-point correction 0.320220 Eh
Thermal correction to Energy 0.338655 Eh
Thermal correction to Enthalpy 0.339599 Eh
Thermal correction to Gibbs Free Energy 0.272673 Eh
Sum of electronic and zero-point Energies -993.893008 Eh
Sum of electronic and thermal Energies -993.874573 Eh
Sum of electronic and thermal Enthalpies -993.873629 Eh
Sum of electronic and thermal Free Energies -993.940554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0675 -3.9414 -0.1451 3.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8293 -133.8923 -146.4807 -2.6285 -1.1390 0.0312

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