GENERAL INFO

Title: 000293621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO5
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: -1203.97629362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4069 4.3891 -0.3879 6.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2046 -167.0096 -139.9941 -12.0370 8.2530 -0.8367

JOB |

Energies

Energy Value Units
SCF Done: -1203.97633143 Eh
Zero-point correction 0.366373 Eh
Thermal correction to Energy 0.392995 Eh
Thermal correction to Enthalpy 0.393939 Eh
Thermal correction to Gibbs Free Energy 0.307001 Eh
Sum of electronic and zero-point Energies -1203.609959 Eh
Sum of electronic and thermal Energies -1203.583336 Eh
Sum of electronic and thermal Enthalpies -1203.582392 Eh
Sum of electronic and thermal Free Energies -1203.669331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9087 -4.8155 0.6042 6.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5586 -169.5830 -142.5189 10.1209 -4.7832 -1.3273

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