GENERAL INFO

Title: 000244380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149274
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: -711.759018009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2039 -3.6690 0.2889 4.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8931 -114.7142 -96.5349 -10.6750 -4.3667 0.4211

JOB |

Energies

Energy Value Units
SCF Done: -711.759039453 Eh
Zero-point correction 0.287734 Eh
Thermal correction to Energy 0.304268 Eh
Thermal correction to Enthalpy 0.305212 Eh
Thermal correction to Gibbs Free Energy 0.241876 Eh
Sum of electronic and zero-point Energies -711.471306 Eh
Sum of electronic and thermal Energies -711.454772 Eh
Sum of electronic and thermal Enthalpies -711.453827 Eh
Sum of electronic and thermal Free Energies -711.517163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8916 -3.8275 0.4206 4.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6534 -115.8206 -99.6646 9.6946 -7.7351 3.6296

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