GENERAL INFO

Title: 000045093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1247.84569932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4052 -2.7565 1.7486 3.5539

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5702 -164.6952 -162.8751 -9.6795 -3.2287 2.2007

JOB |

Energies

Energy Value Units
SCF Done: -1247.84555477 Eh
Zero-point correction 0.474993 Eh
Thermal correction to Energy 0.502202 Eh
Thermal correction to Enthalpy 0.503146 Eh
Thermal correction to Gibbs Free Energy 0.413226 Eh
Sum of electronic and zero-point Energies -1247.370561 Eh
Sum of electronic and thermal Energies -1247.343353 Eh
Sum of electronic and thermal Enthalpies -1247.342409 Eh
Sum of electronic and thermal Free Energies -1247.432329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2242 2.7185 1.9359 3.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7776 -164.6768 -162.5667 -9.5179 3.0954 -2.8946

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