GENERAL INFO

Title: prod6-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H12NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -593.022843880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1162 0.8236 2.8343 3.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4419 -62.7978 2.8248 -1.1737 -6.9263 -7.9361

JOB |

Energies

Energy Value Units
SCF Done: -593.022843880 Eh
Zero-point correction 0.207252 Eh
Thermal correction to Energy 0.220459 Eh
Thermal correction to Enthalpy 0.221403 Eh
Thermal correction to Gibbs Free Energy 0.165481 Eh
Sum of electronic and zero-point Energies -592.815592 Eh
Sum of electronic and thermal Energies -592.802385 Eh
Sum of electronic and thermal Enthalpies -592.801441 Eh
Sum of electronic and thermal Free Energies -592.857363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1162 0.8236 2.8343 3.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4419 -62.7978 2.8248 -1.1737 -6.9263 -7.9361

Report data Creative Commons License
This HTML file Creative Commons License