GENERAL INFO

Title: 000088773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -709.443978753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9421 -1.7754 0.0234 2.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0810 -83.6125 -113.1644 1.4935 -0.1515 -0.2627

JOB |

Energies

Energy Value Units
SCF Done: -709.443958114 Eh
Zero-point correction 0.247137 Eh
Thermal correction to Energy 0.260730 Eh
Thermal correction to Enthalpy 0.261674 Eh
Thermal correction to Gibbs Free Energy 0.206672 Eh
Sum of electronic and zero-point Energies -709.196821 Eh
Sum of electronic and thermal Energies -709.183228 Eh
Sum of electronic and thermal Enthalpies -709.182284 Eh
Sum of electronic and thermal Free Energies -709.237286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8893 -1.8025 0.0029 2.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2663 -83.4077 -113.1675 1.1963 -0.0042 -0.0066

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