GENERAL INFO

Title: 000287281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4
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: -974.249598863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4054 3.1931 0.2424 3.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6522 -119.0558 -123.0428 14.4748 3.3907 -3.0603

JOB |

Energies

Energy Value Units
SCF Done: -974.249603275 Eh
Zero-point correction 0.294761 Eh
Thermal correction to Energy 0.315399 Eh
Thermal correction to Enthalpy 0.316343 Eh
Thermal correction to Gibbs Free Energy 0.243614 Eh
Sum of electronic and zero-point Energies -973.954842 Eh
Sum of electronic and thermal Energies -973.934205 Eh
Sum of electronic and thermal Enthalpies -973.933260 Eh
Sum of electronic and thermal Free Energies -974.005989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3834 3.2027 -0.1214 3.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3393 -119.2015 -122.9057 -14.1917 2.0876 3.7196

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