GENERAL INFO

Title: 000295369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO3
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: -1051.39632442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1301 0.3633 0.7989 0.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0591 -145.7158 -126.7148 5.9794 11.4279 5.7938

JOB |

Energies

Energy Value Units
SCF Done: -1051.39631804 Eh
Zero-point correction 0.319293 Eh
Thermal correction to Energy 0.339034 Eh
Thermal correction to Enthalpy 0.339978 Eh
Thermal correction to Gibbs Free Energy 0.266733 Eh
Sum of electronic and zero-point Energies -1051.077025 Eh
Sum of electronic and thermal Energies -1051.057284 Eh
Sum of electronic and thermal Enthalpies -1051.056340 Eh
Sum of electronic and thermal Free Energies -1051.129585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1147 0.8785 -0.0474 0.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5456 -124.8052 -147.0892 13.0882 -1.7557 2.0382

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