GENERAL INFO

Title: 000233556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO5
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: -1125.48961665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8907 -0.8576 3.1937 3.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2521 -151.6911 -134.3875 9.9023 -0.2473 -5.4834

JOB |

Energies

Energy Value Units
SCF Done: -1125.48963258 Eh
Zero-point correction 0.313339 Eh
Thermal correction to Energy 0.335954 Eh
Thermal correction to Enthalpy 0.336899 Eh
Thermal correction to Gibbs Free Energy 0.257365 Eh
Sum of electronic and zero-point Energies -1125.176294 Eh
Sum of electronic and thermal Energies -1125.153678 Eh
Sum of electronic and thermal Enthalpies -1125.152734 Eh
Sum of electronic and thermal Free Energies -1125.232268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8402 1.3813 3.0360 3.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5627 -150.7299 -136.6903 8.1337 -0.6817 7.4189

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