GENERAL INFO

Title: 000233437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N
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: -905.616629078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0167 0.5185 -0.1684 1.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3392 -134.7049 -124.0019 -2.4342 -1.0872 2.0139

JOB |

Energies

Energy Value Units
SCF Done: -905.616720805 Eh
Zero-point correction 0.384901 Eh
Thermal correction to Energy 0.405573 Eh
Thermal correction to Enthalpy 0.406517 Eh
Thermal correction to Gibbs Free Energy 0.334201 Eh
Sum of electronic and zero-point Energies -905.231820 Eh
Sum of electronic and thermal Energies -905.211148 Eh
Sum of electronic and thermal Enthalpies -905.210204 Eh
Sum of electronic and thermal Free Energies -905.282520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9819 -0.6087 0.0244 1.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7443 -135.4347 -124.0042 2.2177 2.1168 0.5118

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