GENERAL INFO

Title: 000254048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23N
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: -943.667486256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7153 0.3344 -0.8785 1.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6134 -134.3874 -134.1498 -3.1675 1.0323 1.5471

JOB |

Energies

Energy Value Units
SCF Done: -943.667504732 Eh
Zero-point correction 0.389473 Eh
Thermal correction to Energy 0.411058 Eh
Thermal correction to Enthalpy 0.412002 Eh
Thermal correction to Gibbs Free Energy 0.337673 Eh
Sum of electronic and zero-point Energies -943.278032 Eh
Sum of electronic and thermal Energies -943.256446 Eh
Sum of electronic and thermal Enthalpies -943.255502 Eh
Sum of electronic and thermal Free Energies -943.329831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7520 0.5641 0.7145 1.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2404 -132.7173 -136.1505 0.6734 -3.2230 -0.5827

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