GENERAL INFO

Title: 000021725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 4
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: -1209.77044464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5128 0.0142 -1.6700 2.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4881 -150.9243 -151.2966 3.4097 -7.6012 -12.5609

JOB |

Energies

Energy Value Units
SCF Done: -1209.77042017 Eh
Zero-point correction 0.465731 Eh
Thermal correction to Energy 0.494041 Eh
Thermal correction to Enthalpy 0.494985 Eh
Thermal correction to Gibbs Free Energy 0.403144 Eh
Sum of electronic and zero-point Energies -1209.304689 Eh
Sum of electronic and thermal Energies -1209.276379 Eh
Sum of electronic and thermal Enthalpies -1209.275435 Eh
Sum of electronic and thermal Free Energies -1209.367276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4326 0.1013 1.7362 2.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4103 -149.8673 -153.4485 -4.3405 -7.6874 12.1866

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