GENERAL INFO

Title: 000037605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25396
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: -598.770065776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5008 -0.4972 -0.7157 1.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4120 -84.6086 -93.5257 0.3563 2.3728 -3.4921

JOB |

Energies

Energy Value Units
SCF Done: -598.770091917 Eh
Zero-point correction 0.295861 Eh
Thermal correction to Energy 0.309347 Eh
Thermal correction to Enthalpy 0.310292 Eh
Thermal correction to Gibbs Free Energy 0.254673 Eh
Sum of electronic and zero-point Energies -598.474231 Eh
Sum of electronic and thermal Energies -598.460744 Eh
Sum of electronic and thermal Enthalpies -598.459800 Eh
Sum of electronic and thermal Free Energies -598.515419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4855 0.4129 -0.7768 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6184 -83.9327 -94.1612 0.0210 -2.3983 2.3611

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