GENERAL INFO

Title: 000257094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162069
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: -782.579966249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0211 4.3682 2.2013 4.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0676 -102.2924 -101.8144 -14.1904 -5.9824 -0.8946

JOB |

Energies

Energy Value Units
SCF Done: -782.579993524 Eh
Zero-point correction 0.232374 Eh
Thermal correction to Energy 0.248182 Eh
Thermal correction to Enthalpy 0.249127 Eh
Thermal correction to Gibbs Free Energy 0.188150 Eh
Sum of electronic and zero-point Energies -782.347620 Eh
Sum of electronic and thermal Energies -782.331811 Eh
Sum of electronic and thermal Enthalpies -782.330867 Eh
Sum of electronic and thermal Free Energies -782.391844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2284 4.8270 -0.4005 4.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9939 -101.8155 -101.0367 15.4498 -1.0455 -1.2126

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