GENERAL INFO

Title: 000207659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123427
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: -672.470009663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1411 -0.0055 0.1008 1.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3984 -89.8801 -102.9826 -0.0912 -0.7448 0.5327

JOB |

Energies

Energy Value Units
SCF Done: -672.469998921 Eh
Zero-point correction 0.261720 Eh
Thermal correction to Energy 0.274408 Eh
Thermal correction to Enthalpy 0.275352 Eh
Thermal correction to Gibbs Free Energy 0.221989 Eh
Sum of electronic and zero-point Energies -672.208279 Eh
Sum of electronic and thermal Energies -672.195591 Eh
Sum of electronic and thermal Enthalpies -672.194647 Eh
Sum of electronic and thermal Free Energies -672.248010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1421 0.0041 0.0917 1.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4809 -89.9052 -102.9650 -0.0826 0.6445 -0.7878

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