GENERAL INFO

Title: 000080889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 5
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: -1180.81534842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4295 -0.0589 -2.6610 3.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7532 -146.9277 -147.4413 -2.4827 1.3888 -0.1443

JOB |

Energies

Energy Value Units
SCF Done: -1180.81533682 Eh
Zero-point correction 0.329230 Eh
Thermal correction to Energy 0.353272 Eh
Thermal correction to Enthalpy 0.354216 Eh
Thermal correction to Gibbs Free Energy 0.271408 Eh
Sum of electronic and zero-point Energies -1180.486107 Eh
Sum of electronic and thermal Energies -1180.462065 Eh
Sum of electronic and thermal Enthalpies -1180.461120 Eh
Sum of electronic and thermal Free Energies -1180.543929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4197 -2.6667 0.0156 3.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6020 -147.2259 -147.0731 -1.1686 0.1911 -0.0230

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