GENERAL INFO

Title: 000138417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 4
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: -857.802327544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5833 -0.0051 1.2749 2.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8449 -111.2834 -107.8016 -1.1161 3.7577 -2.5393

JOB |

Energies

Energy Value Units
SCF Done: -857.802339030 Eh
Zero-point correction 0.237337 Eh
Thermal correction to Energy 0.253966 Eh
Thermal correction to Enthalpy 0.254910 Eh
Thermal correction to Gibbs Free Energy 0.191830 Eh
Sum of electronic and zero-point Energies -857.565002 Eh
Sum of electronic and thermal Energies -857.548373 Eh
Sum of electronic and thermal Enthalpies -857.547429 Eh
Sum of electronic and thermal Free Energies -857.610509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5891 0.5021 1.1646 2.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3043 -108.9137 -110.2452 -2.3213 -3.1601 2.9578

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