GENERAL INFO

Title: 000082656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -674.902117557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 0.7127 0.6330 0.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4939 -100.7906 -94.2764 1.3668 -1.5340 3.4110

JOB |

Energies

Energy Value Units
SCF Done: -674.902032067 Eh
Zero-point correction 0.305383 Eh
Thermal correction to Energy 0.321313 Eh
Thermal correction to Enthalpy 0.322257 Eh
Thermal correction to Gibbs Free Energy 0.259173 Eh
Sum of electronic and zero-point Energies -674.596649 Eh
Sum of electronic and thermal Energies -674.580719 Eh
Sum of electronic and thermal Enthalpies -674.579775 Eh
Sum of electronic and thermal Free Energies -674.642859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0117 0.7386 -0.6029 0.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2006 -100.6502 -94.8547 -0.9673 -1.8310 -3.7242

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