GENERAL INFO

Title: 000216042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31N
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: -948.465862062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7017 0.0715 0.4906 0.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1850 -140.9907 -139.7654 1.2957 3.8721 2.4054

JOB |

Energies

Energy Value Units
SCF Done: -948.465724767 Eh
Zero-point correction 0.479495 Eh
Thermal correction to Energy 0.503067 Eh
Thermal correction to Enthalpy 0.504011 Eh
Thermal correction to Gibbs Free Energy 0.424550 Eh
Sum of electronic and zero-point Energies -947.986230 Eh
Sum of electronic and thermal Energies -947.962658 Eh
Sum of electronic and thermal Enthalpies -947.961713 Eh
Sum of electronic and thermal Free Energies -948.041175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6951 0.0506 0.5031 0.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7683 -141.5172 -139.4194 1.3827 4.1342 2.0977

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