GENERAL INFO

Title: 000243810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147412
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: -1052.55854869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1719 -2.8947 -5.8865 7.2864

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3778 -134.6088 -146.7195 5.1399 -0.5379 -6.9211

JOB |

Energies

Energy Value Units
SCF Done: -1052.55853609 Eh
Zero-point correction 0.337814 Eh
Thermal correction to Energy 0.360682 Eh
Thermal correction to Enthalpy 0.361627 Eh
Thermal correction to Gibbs Free Energy 0.282448 Eh
Sum of electronic and zero-point Energies -1052.220722 Eh
Sum of electronic and thermal Energies -1052.197854 Eh
Sum of electronic and thermal Enthalpies -1052.196909 Eh
Sum of electronic and thermal Free Energies -1052.276088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9234 2.0847 -6.3397 7.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0976 -133.3480 -149.1233 4.8179 1.2422 5.7035

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