GENERAL INFO

Title: 000098186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62103
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: -598.794224436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3161 0.9505 0.0098 1.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5955 -88.2800 -90.9955 0.0086 -0.7244 -2.6790

JOB |

Energies

Energy Value Units
SCF Done: -598.794259974 Eh
Zero-point correction 0.297615 Eh
Thermal correction to Energy 0.310543 Eh
Thermal correction to Enthalpy 0.311487 Eh
Thermal correction to Gibbs Free Energy 0.256490 Eh
Sum of electronic and zero-point Energies -598.496645 Eh
Sum of electronic and thermal Energies -598.483717 Eh
Sum of electronic and thermal Enthalpies -598.482773 Eh
Sum of electronic and thermal Free Energies -598.537770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2956 -0.8663 0.4067 1.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6660 -86.7289 -92.5681 0.2091 0.6286 0.7457

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