GENERAL INFO

Title: 000176908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 8
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: -1352.16368542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1177 -0.2870 3.1933 4.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5079 -152.6230 -145.1425 -7.8911 -13.8180 -4.1758

JOB |

Energies

Energy Value Units
SCF Done: -1352.16379216 Eh
Zero-point correction 0.348133 Eh
Thermal correction to Energy 0.373598 Eh
Thermal correction to Enthalpy 0.374542 Eh
Thermal correction to Gibbs Free Energy 0.291071 Eh
Sum of electronic and zero-point Energies -1351.815660 Eh
Sum of electronic and thermal Energies -1351.790194 Eh
Sum of electronic and thermal Enthalpies -1351.789250 Eh
Sum of electronic and thermal Free Energies -1351.872721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3252 2.9880 0.1331 4.4725

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7569 -146.4313 -150.6353 13.2454 9.8783 -2.9007

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