GENERAL INFO

Title: 000250341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO3
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: -1052.51844289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1901 -0.9668 -1.3451 5.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4670 -129.7523 -141.8351 9.9676 0.3919 4.0069

JOB |

Energies

Energy Value Units
SCF Done: -1052.51835717 Eh
Zero-point correction 0.338244 Eh
Thermal correction to Energy 0.360994 Eh
Thermal correction to Enthalpy 0.361938 Eh
Thermal correction to Gibbs Free Energy 0.283590 Eh
Sum of electronic and zero-point Energies -1052.180113 Eh
Sum of electronic and thermal Energies -1052.157364 Eh
Sum of electronic and thermal Enthalpies -1052.156419 Eh
Sum of electronic and thermal Free Energies -1052.234767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1131 1.3008 1.3597 5.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8990 -129.4005 -142.4971 -10.0585 1.2658 2.0639

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