GENERAL INFO

Title: 000282651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180647
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: -974.319881086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7253 -1.6818 -0.4411 1.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9621 -124.5862 -125.8620 -1.9002 -8.4395 -0.1047

JOB |

Energies

Energy Value Units
SCF Done: -974.319849982 Eh
Zero-point correction 0.298551 Eh
Thermal correction to Energy 0.319037 Eh
Thermal correction to Enthalpy 0.319981 Eh
Thermal correction to Gibbs Free Energy 0.247779 Eh
Sum of electronic and zero-point Energies -974.021299 Eh
Sum of electronic and thermal Energies -974.000813 Eh
Sum of electronic and thermal Enthalpies -973.999869 Eh
Sum of electronic and thermal Free Energies -974.072071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6660 -1.7615 -0.0590 1.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9470 -124.1854 -125.7279 5.5841 -7.6541 -0.1530

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