GENERAL INFO

Title: 000299151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H27NO3
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: -1361.86794911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0515 1.9974 1.8920 4.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8928 -177.0743 -174.9870 -2.7962 -1.1533 4.0713

JOB |

Energies

Energy Value Units
SCF Done: -1361.86802124 Eh
Zero-point correction 0.478301 Eh
Thermal correction to Energy 0.506194 Eh
Thermal correction to Enthalpy 0.507138 Eh
Thermal correction to Gibbs Free Energy 0.418426 Eh
Sum of electronic and zero-point Energies -1361.389721 Eh
Sum of electronic and thermal Energies -1361.361828 Eh
Sum of electronic and thermal Enthalpies -1361.360884 Eh
Sum of electronic and thermal Free Energies -1361.449595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0663 -3.6958 -1.7933 4.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0568 -179.2423 -175.8106 -4.2292 -2.6715 2.9040

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