GENERAL INFO

Title: 000211040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N
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: -714.157407771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4849 0.9195 0.2602 1.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0579 -109.0975 -101.3138 -3.9773 0.5395 -3.5788

JOB |

Energies

Energy Value Units
SCF Done: -714.157404505 Eh
Zero-point correction 0.334009 Eh
Thermal correction to Energy 0.351507 Eh
Thermal correction to Enthalpy 0.352451 Eh
Thermal correction to Gibbs Free Energy 0.285845 Eh
Sum of electronic and zero-point Energies -713.823396 Eh
Sum of electronic and thermal Energies -713.805897 Eh
Sum of electronic and thermal Enthalpies -713.804953 Eh
Sum of electronic and thermal Free Energies -713.871560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4189 0.9437 0.2893 1.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8841 -108.0310 -101.6348 -4.0601 0.0322 -4.0088

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