GENERAL INFO

Title: 000085327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54459
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: -1247.82205699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8446 -1.2009 -2.5856 2.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1561 -151.0016 -164.9475 2.2550 -7.3949 -4.8434

JOB |

Energies

Energy Value Units
SCF Done: -1247.82194047 Eh
Zero-point correction 0.476807 Eh
Thermal correction to Energy 0.502215 Eh
Thermal correction to Enthalpy 0.503159 Eh
Thermal correction to Gibbs Free Energy 0.424255 Eh
Sum of electronic and zero-point Energies -1247.345133 Eh
Sum of electronic and thermal Energies -1247.319726 Eh
Sum of electronic and thermal Enthalpies -1247.318781 Eh
Sum of electronic and thermal Free Energies -1247.397686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9205 1.1678 2.5753 2.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3251 -151.6709 -164.4285 -4.6697 7.8382 -4.1353

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