GENERAL INFO

Title: 000077960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53511
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: -635.666021209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4592 -1.2647 0.3022 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8403 -84.0871 -91.0494 -1.9935 -1.5865 0.5779

JOB |

Energies

Energy Value Units
SCF Done: -635.666017583 Eh
Zero-point correction 0.278623 Eh
Thermal correction to Energy 0.293092 Eh
Thermal correction to Enthalpy 0.294037 Eh
Thermal correction to Gibbs Free Energy 0.235037 Eh
Sum of electronic and zero-point Energies -635.387394 Eh
Sum of electronic and thermal Energies -635.372925 Eh
Sum of electronic and thermal Enthalpies -635.371981 Eh
Sum of electronic and thermal Free Energies -635.430981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4745 1.2561 -0.2611 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8254 -84.2274 -91.0877 1.9560 1.7815 0.6369

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