GENERAL INFO

Title: 000268613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164291
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: -711.824672864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9271 1.1768 -0.1696 3.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6315 -92.1317 -112.4849 -2.5461 1.1686 -0.5066

JOB |

Energies

Energy Value Units
SCF Done: -711.824661588 Eh
Zero-point correction 0.293276 Eh
Thermal correction to Energy 0.307539 Eh
Thermal correction to Enthalpy 0.308483 Eh
Thermal correction to Gibbs Free Energy 0.252896 Eh
Sum of electronic and zero-point Energies -711.531385 Eh
Sum of electronic and thermal Energies -711.517123 Eh
Sum of electronic and thermal Enthalpies -711.516178 Eh
Sum of electronic and thermal Free Energies -711.571766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9236 1.1791 -0.2085 3.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5313 -92.0699 -112.4428 -2.4320 1.3534 -0.7952

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