GENERAL INFO

Title: 000098136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1
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: -710.576718812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2449 -0.1734 0.0416 6.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4007 -103.4719 -103.5485 -3.0752 -0.4186 11.4574

JOB |

Energies

Energy Value Units
SCF Done: -710.576675149 Eh
Zero-point correction 0.267316 Eh
Thermal correction to Energy 0.282499 Eh
Thermal correction to Enthalpy 0.283443 Eh
Thermal correction to Gibbs Free Energy 0.223750 Eh
Sum of electronic and zero-point Energies -710.309359 Eh
Sum of electronic and thermal Energies -710.294177 Eh
Sum of electronic and thermal Enthalpies -710.293232 Eh
Sum of electronic and thermal Free Energies -710.352925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2446 0.1821 -0.0691 6.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9868 -92.0583 -114.9792 -2.3048 0.2155 -1.1101

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