GENERAL INFO

Title: 000266591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3
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: -668.352007551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3440 0.5711 0.1031 1.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8893 -78.1036 -83.7767 -4.8767 -2.2786 -3.3881

JOB |

Energies

Energy Value Units
SCF Done: -668.351984323 Eh
Zero-point correction 0.212548 Eh
Thermal correction to Energy 0.227690 Eh
Thermal correction to Enthalpy 0.228635 Eh
Thermal correction to Gibbs Free Energy 0.170703 Eh
Sum of electronic and zero-point Energies -668.139436 Eh
Sum of electronic and thermal Energies -668.124294 Eh
Sum of electronic and thermal Enthalpies -668.123350 Eh
Sum of electronic and thermal Free Energies -668.181281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3436 0.5796 0.0455 1.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8931 -78.2116 -83.7457 -4.8339 -1.7512 -3.6705

Report data Creative Commons License
This HTML file Creative Commons License