GENERAL INFO

Title: 000282928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180616
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: -744.568827639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9548 -3.5726 2.6005 4.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5830 -91.4124 -99.5404 -9.3610 2.6299 4.7522

JOB |

Energies

Energy Value Units
SCF Done: -744.568776328 Eh
Zero-point correction 0.225434 Eh
Thermal correction to Energy 0.241410 Eh
Thermal correction to Enthalpy 0.242354 Eh
Thermal correction to Gibbs Free Energy 0.180827 Eh
Sum of electronic and zero-point Energies -744.343343 Eh
Sum of electronic and thermal Energies -744.327366 Eh
Sum of electronic and thermal Enthalpies -744.326422 Eh
Sum of electronic and thermal Free Energies -744.387949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7226 3.6474 -2.5715 4.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4253 -91.8052 -99.5066 8.7631 -1.9415 4.8406

Report data Creative Commons License
This HTML file Creative Commons License