GENERAL INFO

Title: 000262213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168620
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: -711.721067476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8807 3.7899 -0.0011 3.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4383 -123.4579 -96.5857 9.6257 0.0000 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -711.721071288 Eh
Zero-point correction 0.290937 Eh
Thermal correction to Energy 0.304210 Eh
Thermal correction to Enthalpy 0.305154 Eh
Thermal correction to Gibbs Free Energy 0.251248 Eh
Sum of electronic and zero-point Energies -711.430134 Eh
Sum of electronic and thermal Energies -711.416861 Eh
Sum of electronic and thermal Enthalpies -711.415917 Eh
Sum of electronic and thermal Free Energies -711.469824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7997 -3.8079 0.0011 3.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1453 -124.0621 -96.5853 9.3806 -0.0053 0.0125

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