GENERAL INFO

Title: 000265251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N
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: -867.593336654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7983 1.7674 0.0017 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9838 -128.9573 -121.0954 3.4731 0.0739 -0.0563

JOB |

Energies

Energy Value Units
SCF Done: -867.593474378 Eh
Zero-point correction 0.377549 Eh
Thermal correction to Energy 0.397858 Eh
Thermal correction to Enthalpy 0.398802 Eh
Thermal correction to Gibbs Free Energy 0.328349 Eh
Sum of electronic and zero-point Energies -867.215925 Eh
Sum of electronic and thermal Energies -867.195616 Eh
Sum of electronic and thermal Enthalpies -867.194672 Eh
Sum of electronic and thermal Free Energies -867.265125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6703 0.2448 -1.8033 1.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5988 -121.2337 -129.3824 -0.3746 3.4303 1.0730

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