GENERAL INFO

Title: 000240306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N
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: -709.384947998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3604 -2.0716 0.7501 4.0182

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8922 -112.4424 -93.1205 14.3606 0.7021 -3.3787

JOB |

Energies

Energy Value Units
SCF Done: -709.384903851 Eh
Zero-point correction 0.247325 Eh
Thermal correction to Energy 0.260409 Eh
Thermal correction to Enthalpy 0.261353 Eh
Thermal correction to Gibbs Free Energy 0.207762 Eh
Sum of electronic and zero-point Energies -709.137579 Eh
Sum of electronic and thermal Energies -709.124495 Eh
Sum of electronic and thermal Enthalpies -709.123551 Eh
Sum of electronic and thermal Free Energies -709.177142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2807 -2.2298 0.6415 4.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8634 -113.2689 -93.4587 14.1315 1.1723 -4.2715

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