GENERAL INFO

Title: 000237152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144729
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: -905.626431954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0370 -0.0977 0.8249 0.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4105 -132.2873 -129.5383 -4.2556 -0.0349 -5.5282

JOB |

Energies

Energy Value Units
SCF Done: -905.626485169 Eh
Zero-point correction 0.385553 Eh
Thermal correction to Energy 0.405986 Eh
Thermal correction to Enthalpy 0.406930 Eh
Thermal correction to Gibbs Free Energy 0.331327 Eh
Sum of electronic and zero-point Energies -905.240932 Eh
Sum of electronic and thermal Energies -905.220499 Eh
Sum of electronic and thermal Enthalpies -905.219555 Eh
Sum of electronic and thermal Free Energies -905.295158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0690 -0.1668 -0.8118 0.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7450 -131.0787 -130.4192 4.4865 -0.5155 5.4496

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