GENERAL INFO

Title: 000294443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186262
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: -975.485883006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 0.6864 -2.0752 2.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8728 -125.3038 -124.1870 -5.8080 1.9693 -8.7131

JOB |

Energies

Energy Value Units
SCF Done: -975.485835983 Eh
Zero-point correction 0.314773 Eh
Thermal correction to Energy 0.337652 Eh
Thermal correction to Enthalpy 0.338596 Eh
Thermal correction to Gibbs Free Energy 0.260209 Eh
Sum of electronic and zero-point Energies -975.171063 Eh
Sum of electronic and thermal Energies -975.148184 Eh
Sum of electronic and thermal Enthalpies -975.147240 Eh
Sum of electronic and thermal Free Energies -975.225627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6653 1.2494 1.6657 2.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5109 -113.5860 -130.3831 4.1783 -3.1701 5.7080

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