GENERAL INFO

Title: 000274395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169918
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: -710.533157869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6807 2.0363 -1.0514 4.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7254 -111.5225 -94.1478 12.9696 -0.3308 1.2082

JOB |

Energies

Energy Value Units
SCF Done: -710.533132352 Eh
Zero-point correction 0.264645 Eh
Thermal correction to Energy 0.280390 Eh
Thermal correction to Enthalpy 0.281335 Eh
Thermal correction to Gibbs Free Energy 0.220771 Eh
Sum of electronic and zero-point Energies -710.268487 Eh
Sum of electronic and thermal Energies -710.252742 Eh
Sum of electronic and thermal Enthalpies -710.251798 Eh
Sum of electronic and thermal Free Energies -710.312361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6322 -2.0979 1.0970 4.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0100 -112.1640 -94.3699 -12.7764 0.8888 2.1439

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