GENERAL INFO

Title: 000268612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164292
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: -711.824839553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8715 -1.4409 0.1098 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7451 -91.3131 -112.6247 2.7140 -1.5917 0.5403

JOB |

Energies

Energy Value Units
SCF Done: -711.824845549 Eh
Zero-point correction 0.293206 Eh
Thermal correction to Energy 0.307415 Eh
Thermal correction to Enthalpy 0.308359 Eh
Thermal correction to Gibbs Free Energy 0.252741 Eh
Sum of electronic and zero-point Energies -711.531640 Eh
Sum of electronic and thermal Energies -711.517430 Eh
Sum of electronic and thermal Enthalpies -711.516486 Eh
Sum of electronic and thermal Free Energies -711.572105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8548 1.4732 -0.1166 3.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6966 -91.1485 -112.6170 -2.5444 1.6561 0.4642

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