GENERAL INFO

Title: 000072310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 1 O 4
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: -1128.10601586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0889 5.1552 -0.9241 5.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5161 -117.1192 -141.7560 -8.9277 4.0986 2.7769

JOB |

Energies

Energy Value Units
SCF Done: -1128.10600188 Eh
Zero-point correction 0.358741 Eh
Thermal correction to Energy 0.381441 Eh
Thermal correction to Enthalpy 0.382386 Eh
Thermal correction to Gibbs Free Energy 0.307373 Eh
Sum of electronic and zero-point Energies -1127.747261 Eh
Sum of electronic and thermal Energies -1127.724560 Eh
Sum of electronic and thermal Enthalpies -1127.723616 Eh
Sum of electronic and thermal Free Energies -1127.798629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0413 -4.9776 0.7486 5.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6444 -117.5827 -141.6007 9.9036 -2.2260 3.7872

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