GENERAL INFO

Title: 000089610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -672.509014322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4254 3.5183 1.3004 4.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2882 -113.2379 -92.4037 20.0551 2.1381 -6.8173

JOB |

Energies

Energy Value Units
SCF Done: -672.509039637 Eh
Zero-point correction 0.260630 Eh
Thermal correction to Energy 0.275636 Eh
Thermal correction to Enthalpy 0.276580 Eh
Thermal correction to Gibbs Free Energy 0.215433 Eh
Sum of electronic and zero-point Energies -672.248409 Eh
Sum of electronic and thermal Energies -672.233404 Eh
Sum of electronic and thermal Enthalpies -672.232459 Eh
Sum of electronic and thermal Free Energies -672.293606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7360 -3.8305 1.5046 4.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3919 -119.3123 -93.1824 17.6967 -1.8679 8.6523

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