GENERAL INFO

Title: 000285576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21NO3
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: -1205.99923153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6075 5.2415 -0.5654 9.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9410 -158.2187 -164.5778 -5.5822 2.8783 -4.2639

JOB |

Energies

Energy Value Units
SCF Done: -1205.99916602 Eh
Zero-point correction 0.386225 Eh
Thermal correction to Energy 0.410933 Eh
Thermal correction to Enthalpy 0.411877 Eh
Thermal correction to Gibbs Free Energy 0.328212 Eh
Sum of electronic and zero-point Energies -1205.612941 Eh
Sum of electronic and thermal Energies -1205.588233 Eh
Sum of electronic and thermal Enthalpies -1205.587289 Eh
Sum of electronic and thermal Free Energies -1205.670954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0218 5.9712 0.8475 9.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7860 -154.6509 -165.9722 -7.7770 -0.2797 -1.6150

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