GENERAL INFO

Title: 000053073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1207.36950039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0118 -0.5066 -0.4515 1.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7254 -141.3579 -156.9886 -8.6987 -1.7189 5.8389

JOB |

Energies

Energy Value Units
SCF Done: -1207.36956310 Eh
Zero-point correction 0.421539 Eh
Thermal correction to Energy 0.448393 Eh
Thermal correction to Enthalpy 0.449338 Eh
Thermal correction to Gibbs Free Energy 0.365365 Eh
Sum of electronic and zero-point Energies -1206.948024 Eh
Sum of electronic and thermal Energies -1206.921170 Eh
Sum of electronic and thermal Enthalpies -1206.920226 Eh
Sum of electronic and thermal Free Energies -1207.004199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0526 -0.3732 0.4862 1.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9332 -143.8183 -156.2750 8.5357 -2.9957 -6.4322

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