GENERAL INFO

Title: 000110690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -635.665837194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1378 -0.6540 -0.3100 1.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4569 -95.0205 -92.0093 -1.9812 1.0241 5.8424

JOB |

Energies

Energy Value Units
SCF Done: -635.665818447 Eh
Zero-point correction 0.278471 Eh
Thermal correction to Energy 0.293185 Eh
Thermal correction to Enthalpy 0.294129 Eh
Thermal correction to Gibbs Free Energy 0.233834 Eh
Sum of electronic and zero-point Energies -635.387348 Eh
Sum of electronic and thermal Energies -635.372634 Eh
Sum of electronic and thermal Enthalpies -635.371690 Eh
Sum of electronic and thermal Free Energies -635.431984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1584 -0.5921 -0.3538 1.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5236 -96.4840 -90.5084 -2.2105 0.7436 5.2037

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