GENERAL INFO

Title: 000259223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO7
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: -1275.72860390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9648 4.8793 -1.1324 5.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0924 -164.6613 -146.5993 8.6320 14.1293 0.2504

JOB |

Energies

Energy Value Units
SCF Done: -1275.72854484 Eh
Zero-point correction 0.318955 Eh
Thermal correction to Energy 0.343555 Eh
Thermal correction to Enthalpy 0.344500 Eh
Thermal correction to Gibbs Free Energy 0.261578 Eh
Sum of electronic and zero-point Energies -1275.409589 Eh
Sum of electronic and thermal Energies -1275.384989 Eh
Sum of electronic and thermal Enthalpies -1275.384045 Eh
Sum of electronic and thermal Free Energies -1275.466966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9347 -4.8918 -1.1311 5.3807

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8364 -161.7898 -150.5265 -1.7888 -15.5030 -7.2196

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