GENERAL INFO

Title: 000287059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO4
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: -1322.72547105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0352 0.4528 -0.8657 0.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4652 -164.9009 -175.7387 7.4947 -5.4000 3.7704

JOB |

Energies

Energy Value Units
SCF Done: -1322.72544927 Eh
Zero-point correction 0.462491 Eh
Thermal correction to Energy 0.490614 Eh
Thermal correction to Enthalpy 0.491558 Eh
Thermal correction to Gibbs Free Energy 0.403973 Eh
Sum of electronic and zero-point Energies -1322.262958 Eh
Sum of electronic and thermal Energies -1322.234835 Eh
Sum of electronic and thermal Enthalpies -1322.233891 Eh
Sum of electronic and thermal Free Energies -1322.321476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0285 0.5084 0.8344 0.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2092 -165.7462 -175.1919 -7.6185 -4.9063 -4.5369

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