GENERAL INFO

Title: 000210737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33N
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: -873.551231399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2576 0.2630 -0.0472 0.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6299 -138.7729 -131.5034 -0.1955 -0.0940 -0.6013

JOB |

Energies

Energy Value Units
SCF Done: -873.551237896 Eh
Zero-point correction 0.492457 Eh
Thermal correction to Energy 0.514588 Eh
Thermal correction to Enthalpy 0.515532 Eh
Thermal correction to Gibbs Free Energy 0.440121 Eh
Sum of electronic and zero-point Energies -873.058781 Eh
Sum of electronic and thermal Energies -873.036650 Eh
Sum of electronic and thermal Enthalpies -873.035706 Eh
Sum of electronic and thermal Free Energies -873.111117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2451 0.2763 0.0377 0.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5560 -138.7496 -131.5602 0.0253 -0.0578 0.8811

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