GENERAL INFO

Title: 000122194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 3
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: -1132.18880288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9217 -1.0878 1.3642 14.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2397 -148.7355 -150.6297 -12.8582 4.6066 -3.1182

JOB |

Energies

Energy Value Units
SCF Done: -1132.18876501 Eh
Zero-point correction 0.421299 Eh
Thermal correction to Energy 0.444091 Eh
Thermal correction to Enthalpy 0.445036 Eh
Thermal correction to Gibbs Free Energy 0.367031 Eh
Sum of electronic and zero-point Energies -1131.767466 Eh
Sum of electronic and thermal Energies -1131.744674 Eh
Sum of electronic and thermal Enthalpies -1131.743729 Eh
Sum of electronic and thermal Free Energies -1131.821734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9836 -0.5657 -1.0040 14.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9254 -150.7689 -148.9230 9.7046 9.5599 2.6975

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