GENERAL INFO

Title: 000261888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO5
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: -972.171301142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8655 -2.1086 -0.4621 3.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9995 -120.4885 -114.6828 12.2736 3.0977 -0.3298

JOB |

Energies

Energy Value Units
SCF Done: -972.171320172 Eh
Zero-point correction 0.266140 Eh
Thermal correction to Energy 0.286958 Eh
Thermal correction to Enthalpy 0.287903 Eh
Thermal correction to Gibbs Free Energy 0.215028 Eh
Sum of electronic and zero-point Energies -971.905180 Eh
Sum of electronic and thermal Energies -971.884362 Eh
Sum of electronic and thermal Enthalpies -971.883418 Eh
Sum of electronic and thermal Free Energies -971.956293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9053 -2.1027 0.0361 3.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8847 -121.0342 -114.8040 12.0186 -0.0174 0.4190

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