GENERAL INFO

Title: 000281680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO6
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: -1200.63836305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2214 4.6120 0.3225 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7727 -155.9074 -129.0202 -0.2944 11.5165 4.5223

JOB |

Energies

Energy Value Units
SCF Done: -1200.63834026 Eh
Zero-point correction 0.313891 Eh
Thermal correction to Energy 0.339427 Eh
Thermal correction to Enthalpy 0.340371 Eh
Thermal correction to Gibbs Free Energy 0.257351 Eh
Sum of electronic and zero-point Energies -1200.324450 Eh
Sum of electronic and thermal Energies -1200.298913 Eh
Sum of electronic and thermal Enthalpies -1200.297969 Eh
Sum of electronic and thermal Free Energies -1200.380989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2865 -3.4194 -3.0852 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7675 -151.0986 -135.0673 6.5602 -9.3279 -12.4663

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