GENERAL INFO

Title: 000188657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117633
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: -598.779262382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6985 0.4743 -0.5190 0.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8542 -92.4932 -87.8334 -1.8336 1.9181 4.7599

JOB |

Energies

Energy Value Units
SCF Done: -598.779256680 Eh
Zero-point correction 0.293394 Eh
Thermal correction to Energy 0.307964 Eh
Thermal correction to Enthalpy 0.308909 Eh
Thermal correction to Gibbs Free Energy 0.252353 Eh
Sum of electronic and zero-point Energies -598.485863 Eh
Sum of electronic and thermal Energies -598.471292 Eh
Sum of electronic and thermal Enthalpies -598.470348 Eh
Sum of electronic and thermal Free Energies -598.526904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7012 0.2051 -0.6703 0.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0650 -87.7771 -92.6017 -0.7791 2.4003 4.7272

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