GENERAL INFO

Title: 000292520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181073
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: -711.754425588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1161 1.3945 3.7088 3.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9459 -103.9416 -112.7893 0.5597 -3.9703 -8.2287

JOB |

Energies

Energy Value Units
SCF Done: -711.754435050 Eh
Zero-point correction 0.287422 Eh
Thermal correction to Energy 0.304097 Eh
Thermal correction to Enthalpy 0.305041 Eh
Thermal correction to Gibbs Free Energy 0.241773 Eh
Sum of electronic and zero-point Energies -711.467013 Eh
Sum of electronic and thermal Energies -711.450338 Eh
Sum of electronic and thermal Enthalpies -711.449394 Eh
Sum of electronic and thermal Free Energies -711.512662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0992 -1.2217 -3.7696 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9291 -102.8204 -114.1642 -1.4312 2.9756 -7.8203

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