GENERAL INFO

Title: 000260561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159415
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: -710.580016721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8881 -2.3675 0.0009 2.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3943 -101.7561 -96.6485 1.0109 0.0049 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -710.580032041 Eh
Zero-point correction 0.266185 Eh
Thermal correction to Energy 0.279737 Eh
Thermal correction to Enthalpy 0.280681 Eh
Thermal correction to Gibbs Free Energy 0.225252 Eh
Sum of electronic and zero-point Energies -710.313847 Eh
Sum of electronic and thermal Energies -710.300295 Eh
Sum of electronic and thermal Enthalpies -710.299351 Eh
Sum of electronic and thermal Free Energies -710.354780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7356 2.4190 0.0002 2.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3357 -101.8946 -96.6484 -0.9565 -0.0056 -0.0033

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