GENERAL INFO

Title: 000014707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 O 1
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: -983.176810608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0814 1.8184 -0.7148 2.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2989 -133.9239 -145.9662 8.8519 1.0878 -0.4501

JOB |

Energies

Energy Value Units
SCF Done: -983.176767075 Eh
Zero-point correction 0.435659 Eh
Thermal correction to Energy 0.457262 Eh
Thermal correction to Enthalpy 0.458206 Eh
Thermal correction to Gibbs Free Energy 0.384427 Eh
Sum of electronic and zero-point Energies -982.741108 Eh
Sum of electronic and thermal Energies -982.719505 Eh
Sum of electronic and thermal Enthalpies -982.718561 Eh
Sum of electronic and thermal Free Energies -982.792340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0171 -1.7557 0.9313 2.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7256 -133.7707 -145.8606 -8.6426 -0.1686 -1.8633

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