GENERAL INFO

Title: 000189306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117046
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: -1247.78951048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3001 -0.9101 0.5743 1.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3608 -164.5316 -157.9794 -10.5336 -0.4555 -2.7862

JOB |

Energies

Energy Value Units
SCF Done: -1247.78949654 Eh
Zero-point correction 0.471064 Eh
Thermal correction to Energy 0.499397 Eh
Thermal correction to Enthalpy 0.500341 Eh
Thermal correction to Gibbs Free Energy 0.413298 Eh
Sum of electronic and zero-point Energies -1247.318432 Eh
Sum of electronic and thermal Energies -1247.290100 Eh
Sum of electronic and thermal Enthalpies -1247.289155 Eh
Sum of electronic and thermal Free Energies -1247.376199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2741 0.9282 0.5583 1.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8445 -164.9375 -158.0926 -10.1690 0.6106 2.8720

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