GENERAL INFO

Title: 000142868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -632.002962094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 -0.0003 -0.0005 3.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9505 -79.1219 -91.7362 -0.0009 -0.0133 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -632.002962095 Eh
Zero-point correction 0.209939 Eh
Thermal correction to Energy 0.221416 Eh
Thermal correction to Enthalpy 0.222361 Eh
Thermal correction to Gibbs Free Energy 0.172679 Eh
Sum of electronic and zero-point Energies -631.793024 Eh
Sum of electronic and thermal Energies -631.781546 Eh
Sum of electronic and thermal Enthalpies -631.780601 Eh
Sum of electronic and thermal Free Energies -631.830283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0379 0.0000 -0.0005 3.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1576 -79.1219 -91.7362 0.0000 -0.0130 0.0002

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