GENERAL INFO

Title: 000093890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -633.274464704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2585 0.0580 -0.1667 6.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6705 -82.2966 -98.0405 -0.5958 1.0857 0.3249

JOB |

Energies

Energy Value Units
SCF Done: -633.274467447 Eh
Zero-point correction 0.231917 Eh
Thermal correction to Energy 0.245079 Eh
Thermal correction to Enthalpy 0.246023 Eh
Thermal correction to Gibbs Free Energy 0.191518 Eh
Sum of electronic and zero-point Energies -633.042551 Eh
Sum of electronic and thermal Energies -633.029388 Eh
Sum of electronic and thermal Enthalpies -633.028444 Eh
Sum of electronic and thermal Free Energies -633.082949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2573 0.0747 -0.2026 6.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0030 -82.3095 -98.0377 -0.6873 1.1623 0.5238

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