GENERAL INFO

Title: 000273807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170315
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: -711.824959541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8514 -1.6172 -0.2178 1.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0747 -91.3502 -112.5780 3.7372 1.5453 1.2753

JOB |

Energies

Energy Value Units
SCF Done: -711.824965304 Eh
Zero-point correction 0.293932 Eh
Thermal correction to Energy 0.307743 Eh
Thermal correction to Enthalpy 0.308687 Eh
Thermal correction to Gibbs Free Energy 0.253943 Eh
Sum of electronic and zero-point Energies -711.531033 Eh
Sum of electronic and thermal Energies -711.517222 Eh
Sum of electronic and thermal Enthalpies -711.516278 Eh
Sum of electronic and thermal Free Energies -711.571022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8412 -1.6241 0.2050 1.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2875 -91.3665 -112.5900 -4.0210 1.6137 -1.1204

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