GENERAL INFO

Title: 000185559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1202.80166512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6523 -1.3760 -2.3789 2.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8366 -140.6514 -157.5803 0.6917 -3.0804 -1.1260

JOB |

Energies

Energy Value Units
SCF Done: -1202.80153508 Eh
Zero-point correction 0.350977 Eh
Thermal correction to Energy 0.372742 Eh
Thermal correction to Enthalpy 0.373686 Eh
Thermal correction to Gibbs Free Energy 0.300987 Eh
Sum of electronic and zero-point Energies -1202.450559 Eh
Sum of electronic and thermal Energies -1202.428793 Eh
Sum of electronic and thermal Enthalpies -1202.427849 Eh
Sum of electronic and thermal Free Energies -1202.500548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7057 0.8661 2.5940 2.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7690 -140.9704 -157.8882 -1.4371 2.5248 1.9538

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