GENERAL INFO

Title: 000147199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 O 6
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: -1436.13959898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4834 2.4594 1.2090 3.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2108 -179.0324 -157.7810 3.1448 -7.7984 2.2869

JOB |

Energies

Energy Value Units
SCF Done: -1436.13955350 Eh
Zero-point correction 0.487915 Eh
Thermal correction to Energy 0.517906 Eh
Thermal correction to Enthalpy 0.518850 Eh
Thermal correction to Gibbs Free Energy 0.426488 Eh
Sum of electronic and zero-point Energies -1435.651638 Eh
Sum of electronic and thermal Energies -1435.621647 Eh
Sum of electronic and thermal Enthalpies -1435.620703 Eh
Sum of electronic and thermal Free Energies -1435.713066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2414 -2.5861 -1.4023 3.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1146 -180.1923 -157.1857 -2.7078 7.0773 1.5746

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