GENERAL INFO

Title: 000075731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 3
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: -667.173504858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3374 1.4552 2.7456 4.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7606 -75.9020 -84.8882 -4.9173 5.4597 -2.7364

JOB |

Energies

Energy Value Units
SCF Done: -667.173497198 Eh
Zero-point correction 0.190585 Eh
Thermal correction to Energy 0.205286 Eh
Thermal correction to Enthalpy 0.206230 Eh
Thermal correction to Gibbs Free Energy 0.148375 Eh
Sum of electronic and zero-point Energies -666.982913 Eh
Sum of electronic and thermal Energies -666.968211 Eh
Sum of electronic and thermal Enthalpies -666.967267 Eh
Sum of electronic and thermal Free Energies -667.025123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4431 1.5741 2.5423 4.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9361 -74.8438 -83.5331 -4.4227 5.5835 -2.8699

Report data Creative Commons License
This HTML file Creative Commons License