GENERAL INFO

Title: 000191452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 1 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1203.25510484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7828 2.4031 1.4309 3.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9486 -106.8862 -149.5628 -13.5250 -2.4794 0.0381

JOB |

Energies

Energy Value Units
SCF Done: -1203.25509908 Eh
Zero-point correction 0.362603 Eh
Thermal correction to Energy 0.385676 Eh
Thermal correction to Enthalpy 0.386621 Eh
Thermal correction to Gibbs Free Energy 0.311161 Eh
Sum of electronic and zero-point Energies -1202.892496 Eh
Sum of electronic and thermal Energies -1202.869423 Eh
Sum of electronic and thermal Enthalpies -1202.868478 Eh
Sum of electronic and thermal Free Energies -1202.943938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1879 -2.2900 0.7432 3.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8963 -105.9154 -149.6747 -16.1350 5.5633 -0.3833

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