GENERAL INFO

Title: 000087072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 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: -934.136436393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8300 2.0672 2.4624 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1882 -110.8530 -117.1744 -3.7282 -23.6553 1.8033

JOB |

Energies

Energy Value Units
SCF Done: -934.136460332 Eh
Zero-point correction 0.261654 Eh
Thermal correction to Energy 0.281470 Eh
Thermal correction to Enthalpy 0.282414 Eh
Thermal correction to Gibbs Free Energy 0.209270 Eh
Sum of electronic and zero-point Energies -933.874806 Eh
Sum of electronic and thermal Energies -933.854991 Eh
Sum of electronic and thermal Enthalpies -933.854047 Eh
Sum of electronic and thermal Free Energies -933.927190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7474 0.5956 3.1797 3.3202

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9151 -112.6779 -113.2026 9.0838 -23.3545 2.1823

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