GENERAL INFO

Title: 000274391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N
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: -710.550842893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2572 2.6733 2.3574 4.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8549 -111.9494 -101.7453 -11.9120 -2.1437 -10.4977

JOB |

Energies

Energy Value Units
SCF Done: -710.550846279 Eh
Zero-point correction 0.264677 Eh
Thermal correction to Energy 0.280728 Eh
Thermal correction to Enthalpy 0.281672 Eh
Thermal correction to Gibbs Free Energy 0.220092 Eh
Sum of electronic and zero-point Energies -710.286169 Eh
Sum of electronic and thermal Energies -710.270118 Eh
Sum of electronic and thermal Enthalpies -710.269174 Eh
Sum of electronic and thermal Free Energies -710.330755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7581 1.9597 -2.5201 4.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7446 -105.1845 -104.5664 12.3836 -5.3513 9.7782

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