GENERAL INFO

Title: 000185453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1397.85690306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1724 1.0742 1.5861 2.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2747 -155.4771 -182.6370 3.2419 -2.3907 -1.0267

JOB |

Energies

Energy Value Units
SCF Done: -1397.85678488 Eh
Zero-point correction 0.466784 Eh
Thermal correction to Energy 0.495777 Eh
Thermal correction to Enthalpy 0.496721 Eh
Thermal correction to Gibbs Free Energy 0.403255 Eh
Sum of electronic and zero-point Energies -1397.390001 Eh
Sum of electronic and thermal Energies -1397.361008 Eh
Sum of electronic and thermal Enthalpies -1397.360064 Eh
Sum of electronic and thermal Free Energies -1397.453530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0140 -1.3773 1.5606 2.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6910 -156.6253 -180.6198 2.3301 5.1873 5.7536

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