GENERAL INFO

Title: 000257720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
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: -820.578099129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1969 0.0438 0.0246 7.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5269 -101.7296 -99.0837 -6.3862 -0.2569 -0.0931

JOB |

Energies

Energy Value Units
SCF Done: -820.578100993 Eh
Zero-point correction 0.238573 Eh
Thermal correction to Energy 0.254456 Eh
Thermal correction to Enthalpy 0.255400 Eh
Thermal correction to Gibbs Free Energy 0.191472 Eh
Sum of electronic and zero-point Energies -820.339528 Eh
Sum of electronic and thermal Energies -820.323645 Eh
Sum of electronic and thermal Enthalpies -820.322701 Eh
Sum of electronic and thermal Free Energies -820.386629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1971 0.0161 -0.0035 7.1971

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0621 -101.6827 -99.0805 6.2952 -0.0146 0.0219

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