GENERAL INFO

Title: 000134729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -598.803844506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0566 0.0258 -0.3454 0.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3925 -85.7580 -90.1090 0.9479 -0.4269 -2.6591

JOB |

Energies

Energy Value Units
SCF Done: -598.803862752 Eh
Zero-point correction 0.296549 Eh
Thermal correction to Energy 0.309780 Eh
Thermal correction to Enthalpy 0.310724 Eh
Thermal correction to Gibbs Free Energy 0.257712 Eh
Sum of electronic and zero-point Energies -598.507314 Eh
Sum of electronic and thermal Energies -598.494083 Eh
Sum of electronic and thermal Enthalpies -598.493139 Eh
Sum of electronic and thermal Free Energies -598.546151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0638 0.0266 -0.3444 0.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3536 -85.8536 -90.0739 1.0923 -0.5374 -2.6733

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