GENERAL INFO

Title: 000018975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1323.97620737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8863 1.3984 0.3273 4.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6729 -161.7034 -181.5658 19.1869 -4.4991 -2.8570

JOB |

Energies

Energy Value Units
SCF Done: -1323.97621587 Eh
Zero-point correction 0.483816 Eh
Thermal correction to Energy 0.513241 Eh
Thermal correction to Enthalpy 0.514185 Eh
Thermal correction to Gibbs Free Energy 0.421626 Eh
Sum of electronic and zero-point Energies -1323.492400 Eh
Sum of electronic and thermal Energies -1323.462975 Eh
Sum of electronic and thermal Enthalpies -1323.462031 Eh
Sum of electronic and thermal Free Energies -1323.554590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9529 1.2333 -0.1343 4.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3546 -160.1134 -181.9558 -18.8256 -4.3749 2.1621

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