GENERAL INFO

Title: 000037311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 2
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: -1057.06071153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 0.8033 0.4445 0.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6002 -141.1478 -147.8318 -1.2518 0.1882 -5.0311

JOB |

Energies

Energy Value Units
SCF Done: -1057.06070369 Eh
Zero-point correction 0.416602 Eh
Thermal correction to Energy 0.439297 Eh
Thermal correction to Enthalpy 0.440241 Eh
Thermal correction to Gibbs Free Energy 0.364893 Eh
Sum of electronic and zero-point Energies -1056.644101 Eh
Sum of electronic and thermal Energies -1056.621407 Eh
Sum of electronic and thermal Enthalpies -1056.620463 Eh
Sum of electronic and thermal Free Energies -1056.695811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0991 -0.8154 0.4144 0.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7365 -141.5066 -147.4623 -1.5174 0.0279 5.3113

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