GENERAL INFO

Title: 000278596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO3
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: -630.390264523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5506 -3.7218 -0.4336 4.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6258 -68.5580 -72.4002 2.6964 -9.7301 5.6205

JOB |

Energies

Energy Value Units
SCF Done: -630.390285889 Eh
Zero-point correction 0.210613 Eh
Thermal correction to Energy 0.224066 Eh
Thermal correction to Enthalpy 0.225010 Eh
Thermal correction to Gibbs Free Energy 0.168904 Eh
Sum of electronic and zero-point Energies -630.179673 Eh
Sum of electronic and thermal Energies -630.166220 Eh
Sum of electronic and thermal Enthalpies -630.165276 Eh
Sum of electronic and thermal Free Energies -630.221381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1980 -3.9320 -0.4981 4.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5385 -68.8645 -72.9995 0.7506 -10.5185 4.8151

Report data Creative Commons License
This HTML file Creative Commons License