GENERAL INFO

Title: 000265232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13N
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: -747.483806509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3080 1.3655 -0.3844 1.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6676 -92.3249 -119.1506 2.6735 -0.9583 -1.9627

JOB |

Energies

Energy Value Units
SCF Done: -747.483808118 Eh
Zero-point correction 0.253411 Eh
Thermal correction to Energy 0.267174 Eh
Thermal correction to Enthalpy 0.268118 Eh
Thermal correction to Gibbs Free Energy 0.212124 Eh
Sum of electronic and zero-point Energies -747.230397 Eh
Sum of electronic and thermal Energies -747.216634 Eh
Sum of electronic and thermal Enthalpies -747.215690 Eh
Sum of electronic and thermal Free Energies -747.271684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3049 1.3768 0.3538 1.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6268 -92.2890 -119.2214 -2.7043 -0.9439 1.3976

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