GENERAL INFO

Title: 000163308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1
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: -712.972137227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9073 -0.0447 -0.4608 1.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6836 -104.8542 -104.5416 -0.4262 4.3312 -0.3316

JOB |

Energies

Energy Value Units
SCF Done: -712.972133127 Eh
Zero-point correction 0.313894 Eh
Thermal correction to Energy 0.329392 Eh
Thermal correction to Enthalpy 0.330336 Eh
Thermal correction to Gibbs Free Energy 0.270709 Eh
Sum of electronic and zero-point Energies -712.658239 Eh
Sum of electronic and thermal Energies -712.642741 Eh
Sum of electronic and thermal Enthalpies -712.641797 Eh
Sum of electronic and thermal Free Energies -712.701424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9134 0.0172 0.4492 1.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8010 -104.7492 -104.6911 1.0792 4.1332 0.6064

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