GENERAL INFO

Title: 000280113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174898
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: -994.213977593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4260 3.1495 -0.0005 3.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8363 -137.2698 -137.2856 -15.4001 -0.0016 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -994.213977614 Eh
Zero-point correction 0.319875 Eh
Thermal correction to Energy 0.336962 Eh
Thermal correction to Enthalpy 0.337906 Eh
Thermal correction to Gibbs Free Energy 0.274247 Eh
Sum of electronic and zero-point Energies -993.894103 Eh
Sum of electronic and thermal Energies -993.877016 Eh
Sum of electronic and thermal Enthalpies -993.876072 Eh
Sum of electronic and thermal Free Energies -993.939730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4259 3.1496 -0.0005 3.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7552 -137.3306 -137.2856 -15.3714 -0.0017 0.0188

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