GENERAL INFO

Title: 000291229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N
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: -711.810372027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 2.0526 0.5723 2.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0848 -97.8371 -111.9760 -1.6846 4.0984 1.0104

JOB |

Energies

Energy Value Units
SCF Done: -711.810377230 Eh
Zero-point correction 0.290590 Eh
Thermal correction to Energy 0.305910 Eh
Thermal correction to Enthalpy 0.306854 Eh
Thermal correction to Gibbs Free Energy 0.247309 Eh
Sum of electronic and zero-point Energies -711.519787 Eh
Sum of electronic and thermal Energies -711.504468 Eh
Sum of electronic and thermal Enthalpies -711.503524 Eh
Sum of electronic and thermal Free Energies -711.563068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0546 2.0746 0.4833 2.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2471 -97.4779 -111.9576 -1.3011 4.4773 0.2514

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