GENERAL INFO

Title: 000154441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1201.62695295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7837 -1.1452 1.5238 2.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8705 -131.4090 -144.3700 9.2505 5.2899 3.4648

JOB |

Energies

Energy Value Units
SCF Done: -1201.62690807 Eh
Zero-point correction 0.322991 Eh
Thermal correction to Energy 0.347485 Eh
Thermal correction to Enthalpy 0.348429 Eh
Thermal correction to Gibbs Free Energy 0.264107 Eh
Sum of electronic and zero-point Energies -1201.303917 Eh
Sum of electronic and thermal Energies -1201.279423 Eh
Sum of electronic and thermal Enthalpies -1201.278479 Eh
Sum of electronic and thermal Free Energies -1201.362801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8694 -0.9075 1.6335 2.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5577 -127.2155 -143.4053 5.8046 4.2230 4.6181

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