GENERAL INFO

Title: 000011066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6252
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: -1201.65640277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6651 -0.5338 -0.9788 3.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4935 -142.2215 -151.4292 2.0365 2.8633 -4.7203

JOB |

Energies

Energy Value Units
SCF Done: -1201.65640046 Eh
Zero-point correction 0.328156 Eh
Thermal correction to Energy 0.350417 Eh
Thermal correction to Enthalpy 0.351361 Eh
Thermal correction to Gibbs Free Energy 0.275985 Eh
Sum of electronic and zero-point Energies -1201.328245 Eh
Sum of electronic and thermal Energies -1201.305984 Eh
Sum of electronic and thermal Enthalpies -1201.305039 Eh
Sum of electronic and thermal Free Energies -1201.380415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6730 -0.5565 0.9359 3.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8281 -142.3323 -151.3636 -2.0099 2.8005 4.8412

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