GENERAL INFO

Title: 000232605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3
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: -782.653737571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2993 3.7602 0.1626 5.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2385 -106.6895 -101.0043 21.0063 0.3116 -0.5367

JOB |

Energies

Energy Value Units
SCF Done: -782.653716925 Eh
Zero-point correction 0.233708 Eh
Thermal correction to Energy 0.249633 Eh
Thermal correction to Enthalpy 0.250577 Eh
Thermal correction to Gibbs Free Energy 0.189102 Eh
Sum of electronic and zero-point Energies -782.420009 Eh
Sum of electronic and thermal Energies -782.404084 Eh
Sum of electronic and thermal Enthalpies -782.403140 Eh
Sum of electronic and thermal Free Energies -782.464615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4219 -3.6188 0.0300 5.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1941 -107.7418 -100.9663 20.0676 -0.0309 -0.0019

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