GENERAL INFO

Title: 000292244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N
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: -712.954190646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8165 0.6876 0.0778 2.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1911 -100.7645 -106.7772 -3.4225 -5.1079 -2.9418

JOB |

Energies

Energy Value Units
SCF Done: -712.954206700 Eh
Zero-point correction 0.309739 Eh
Thermal correction to Energy 0.327221 Eh
Thermal correction to Enthalpy 0.328166 Eh
Thermal correction to Gibbs Free Energy 0.263750 Eh
Sum of electronic and zero-point Energies -712.644468 Eh
Sum of electronic and thermal Energies -712.626985 Eh
Sum of electronic and thermal Enthalpies -712.626041 Eh
Sum of electronic and thermal Free Energies -712.690456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8390 -0.5952 0.0101 2.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9018 -99.6587 -108.7843 -1.4454 3.5766 0.9561

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