GENERAL INFO

Title: 000272816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO4
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: -975.458066309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2275 -1.3455 -2.9732 6.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7645 -106.9858 -121.3488 -12.6236 -4.5011 0.7607

JOB |

Energies

Energy Value Units
SCF Done: -975.458044915 Eh
Zero-point correction 0.320905 Eh
Thermal correction to Energy 0.341448 Eh
Thermal correction to Enthalpy 0.342393 Eh
Thermal correction to Gibbs Free Energy 0.270980 Eh
Sum of electronic and zero-point Energies -975.137140 Eh
Sum of electronic and thermal Energies -975.116596 Eh
Sum of electronic and thermal Enthalpies -975.115652 Eh
Sum of electronic and thermal Free Energies -975.187065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7984 0.7318 1.9553 6.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8244 -117.2890 -119.9300 15.7986 -1.2697 -5.2073

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