GENERAL INFO

Title: 000212107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N
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: -866.322661986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5177 -0.2420 0.6593 0.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2359 -114.1773 -135.5273 2.4196 1.1307 2.6476

JOB |

Energies

Energy Value Units
SCF Done: -866.322615609 Eh
Zero-point correction 0.354415 Eh
Thermal correction to Energy 0.374986 Eh
Thermal correction to Enthalpy 0.375931 Eh
Thermal correction to Gibbs Free Energy 0.301724 Eh
Sum of electronic and zero-point Energies -865.968201 Eh
Sum of electronic and thermal Energies -865.947629 Eh
Sum of electronic and thermal Enthalpies -865.946685 Eh
Sum of electronic and thermal Free Energies -866.020892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5218 0.2605 0.6493 0.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1530 -114.7327 -135.1513 2.2417 -1.2522 -3.7863

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