GENERAL INFO

Title: 000296715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189538
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: -905.648506344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7249 -1.2916 0.0014 3.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2278 -132.4027 -128.1152 -4.1603 0.0387 0.0430

JOB |

Energies

Energy Value Units
SCF Done: -905.648502341 Eh
Zero-point correction 0.387238 Eh
Thermal correction to Energy 0.404376 Eh
Thermal correction to Enthalpy 0.405321 Eh
Thermal correction to Gibbs Free Energy 0.341903 Eh
Sum of electronic and zero-point Energies -905.261265 Eh
Sum of electronic and thermal Energies -905.244126 Eh
Sum of electronic and thermal Enthalpies -905.243182 Eh
Sum of electronic and thermal Free Energies -905.306599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7183 1.3054 0.0035 3.0155

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0151 -132.4598 -128.1153 -4.3487 -0.0419 -0.0483

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