GENERAL INFO

Title: 000226146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3
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: -858.750093128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5500 1.4785 3.1494 3.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5140 -107.7889 -102.8561 9.0028 0.2401 5.9631

JOB |

Energies

Energy Value Units
SCF Done: -858.750096161 Eh
Zero-point correction 0.245880 Eh
Thermal correction to Energy 0.262276 Eh
Thermal correction to Enthalpy 0.263220 Eh
Thermal correction to Gibbs Free Energy 0.199569 Eh
Sum of electronic and zero-point Energies -858.504217 Eh
Sum of electronic and thermal Energies -858.487820 Eh
Sum of electronic and thermal Enthalpies -858.486876 Eh
Sum of electronic and thermal Free Energies -858.550527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7555 2.7769 1.9271 3.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6146 -102.4183 -110.3436 7.3288 -3.7941 5.2067

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