GENERAL INFO

Title: 000223048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO4
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: -1088.46803058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6120 3.1678 2.5844 4.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5508 -115.1324 -149.2736 -11.6624 -1.3239 -2.3832

JOB |

Energies

Energy Value Units
SCF Done: -1088.46795818 Eh
Zero-point correction 0.316053 Eh
Thermal correction to Energy 0.337982 Eh
Thermal correction to Enthalpy 0.338927 Eh
Thermal correction to Gibbs Free Energy 0.263615 Eh
Sum of electronic and zero-point Energies -1088.151905 Eh
Sum of electronic and thermal Energies -1088.129976 Eh
Sum of electronic and thermal Enthalpies -1088.129032 Eh
Sum of electronic and thermal Free Energies -1088.204343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4294 3.5792 -2.0229 4.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0039 -117.1674 -147.6952 11.4516 -0.5956 6.9669

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