GENERAL INFO

Title: 000068363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 5
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: -1321.75643185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4683 1.8762 -2.5554 4.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8581 -163.9406 -146.3175 -5.9304 -6.5590 -0.9299

JOB |

Energies

Energy Value Units
SCF Done: -1321.75638470 Eh
Zero-point correction 0.451456 Eh
Thermal correction to Energy 0.481654 Eh
Thermal correction to Enthalpy 0.482598 Eh
Thermal correction to Gibbs Free Energy 0.388209 Eh
Sum of electronic and zero-point Energies -1321.304929 Eh
Sum of electronic and thermal Energies -1321.274731 Eh
Sum of electronic and thermal Enthalpies -1321.273787 Eh
Sum of electronic and thermal Free Energies -1321.368175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8753 2.1383 1.5768 4.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3936 -150.0315 -165.3444 8.4585 -8.2612 -1.3277

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