GENERAL INFO

Title: 000283224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180374
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: -1206.03254528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1345 4.9419 1.1124 5.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3150 -156.2463 -165.0428 3.5153 -1.2705 -11.7931

JOB |

Energies

Energy Value Units
SCF Done: -1206.03249774 Eh
Zero-point correction 0.381745 Eh
Thermal correction to Energy 0.406639 Eh
Thermal correction to Enthalpy 0.407583 Eh
Thermal correction to Gibbs Free Energy 0.322686 Eh
Sum of electronic and zero-point Energies -1205.650753 Eh
Sum of electronic and thermal Energies -1205.625859 Eh
Sum of electronic and thermal Enthalpies -1205.624915 Eh
Sum of electronic and thermal Free Energies -1205.709812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9933 4.9246 -1.5068 5.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4399 -155.6960 -166.7938 -3.0775 -1.5691 11.2198

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