GENERAL INFO

Title: 000255777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N2
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: -994.235697450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2894 -2.8150 0.2943 6.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0002 -129.8308 -149.2126 -1.8917 -2.1974 -8.0382

JOB |

Energies

Energy Value Units
SCF Done: -994.235629440 Eh
Zero-point correction 0.320327 Eh
Thermal correction to Energy 0.339156 Eh
Thermal correction to Enthalpy 0.340100 Eh
Thermal correction to Gibbs Free Energy 0.273006 Eh
Sum of electronic and zero-point Energies -993.915302 Eh
Sum of electronic and thermal Energies -993.896473 Eh
Sum of electronic and thermal Enthalpies -993.895529 Eh
Sum of electronic and thermal Free Energies -993.962624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4224 -2.5128 0.1194 6.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0891 -127.9439 -151.0856 -0.3492 -2.2135 5.1005

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