GENERAL INFO

Title: 000211265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N
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: -790.283934626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9842 -0.1894 -0.1256 1.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1880 -114.9911 -119.1958 7.2547 1.5160 -1.4213

JOB |

Energies

Energy Value Units
SCF Done: -790.283988071 Eh
Zero-point correction 0.349043 Eh
Thermal correction to Energy 0.365785 Eh
Thermal correction to Enthalpy 0.366729 Eh
Thermal correction to Gibbs Free Energy 0.304809 Eh
Sum of electronic and zero-point Energies -789.934945 Eh
Sum of electronic and thermal Energies -789.918203 Eh
Sum of electronic and thermal Enthalpies -789.917259 Eh
Sum of electronic and thermal Free Energies -789.979180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8597 0.4950 -0.1880 1.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1435 -117.9721 -119.6411 2.0647 -1.2749 1.6754

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