GENERAL INFO

Title: 000292441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181140
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: -1052.52443948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1441 1.8360 -1.0998 2.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8200 -128.0265 -143.4726 1.1380 2.0598 0.6838

JOB |

Energies

Energy Value Units
SCF Done: -1052.52443707 Eh
Zero-point correction 0.338121 Eh
Thermal correction to Energy 0.360757 Eh
Thermal correction to Enthalpy 0.361701 Eh
Thermal correction to Gibbs Free Energy 0.284343 Eh
Sum of electronic and zero-point Energies -1052.186316 Eh
Sum of electronic and thermal Energies -1052.163680 Eh
Sum of electronic and thermal Enthalpies -1052.162736 Eh
Sum of electronic and thermal Free Energies -1052.240094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1143 -1.8501 -1.1069 2.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3831 -128.1031 -143.0576 1.4580 -3.2609 -0.7444

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