GENERAL INFO

Title: 000271407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3
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: -744.524754297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8567 1.5798 0.2640 4.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2261 -90.4975 -93.1843 6.9682 10.0967 -1.7348

JOB |

Energies

Energy Value Units
SCF Done: -744.524735034 Eh
Zero-point correction 0.225932 Eh
Thermal correction to Energy 0.242146 Eh
Thermal correction to Enthalpy 0.243090 Eh
Thermal correction to Gibbs Free Energy 0.179116 Eh
Sum of electronic and zero-point Energies -744.298803 Eh
Sum of electronic and thermal Energies -744.282589 Eh
Sum of electronic and thermal Enthalpies -744.281645 Eh
Sum of electronic and thermal Free Energies -744.345619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0066 -0.8932 -0.7695 4.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6408 -91.7861 -93.0820 -8.4511 -10.0003 -2.3287

Report data Creative Commons License
This HTML file Creative Commons License