GENERAL INFO

Title: 000123473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -752.226330206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5089 1.1084 -0.7285 1.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5116 -115.0447 -110.1866 -2.5634 -0.2669 -6.6194

JOB |

Energies

Energy Value Units
SCF Done: -752.226290145 Eh
Zero-point correction 0.336748 Eh
Thermal correction to Energy 0.355833 Eh
Thermal correction to Enthalpy 0.356778 Eh
Thermal correction to Gibbs Free Energy 0.285416 Eh
Sum of electronic and zero-point Energies -751.889542 Eh
Sum of electronic and thermal Energies -751.870457 Eh
Sum of electronic and thermal Enthalpies -751.869513 Eh
Sum of electronic and thermal Free Energies -751.940874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4978 1.3296 0.0560 1.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4386 -108.2065 -117.2147 2.4578 -1.8816 5.3199

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