GENERAL INFO

Title: 000111090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2
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: -688.517200159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0067 -0.7089 -2.9008 2.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4213 -91.1237 -101.0804 -0.0461 0.0332 8.1589

JOB |

Energies

Energy Value Units
SCF Done: -688.517117622 Eh
Zero-point correction 0.246667 Eh
Thermal correction to Energy 0.261560 Eh
Thermal correction to Enthalpy 0.262504 Eh
Thermal correction to Gibbs Free Energy 0.201116 Eh
Sum of electronic and zero-point Energies -688.270451 Eh
Sum of electronic and thermal Energies -688.255558 Eh
Sum of electronic and thermal Enthalpies -688.254614 Eh
Sum of electronic and thermal Free Energies -688.316001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -1.4215 2.6261 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4248 -87.6516 -104.6979 0.0262 0.0000 -4.7000

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