GENERAL INFO

Title: 000212109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25N
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: -868.762352903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0873 -0.1322 -0.4458 0.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2656 -118.5353 -137.9868 -5.4838 -2.1917 -1.1477

JOB |

Energies

Energy Value Units
SCF Done: -868.762369702 Eh
Zero-point correction 0.400528 Eh
Thermal correction to Energy 0.421693 Eh
Thermal correction to Enthalpy 0.422637 Eh
Thermal correction to Gibbs Free Energy 0.346637 Eh
Sum of electronic and zero-point Energies -868.361841 Eh
Sum of electronic and thermal Energies -868.340677 Eh
Sum of electronic and thermal Enthalpies -868.339733 Eh
Sum of electronic and thermal Free Energies -868.415733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 0.1405 0.4428 0.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7304 -118.1260 -137.9525 5.0689 1.9433 -1.7564

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