GENERAL INFO

Title: 000171788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 4
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: -743.527524229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7081 1.7247 1.6792 2.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2175 -85.3391 -94.4107 0.4054 8.9049 -10.3654

JOB |

Energies

Energy Value Units
SCF Done: -743.527511274 Eh
Zero-point correction 0.216223 Eh
Thermal correction to Energy 0.232207 Eh
Thermal correction to Enthalpy 0.233152 Eh
Thermal correction to Gibbs Free Energy 0.169982 Eh
Sum of electronic and zero-point Energies -743.311289 Eh
Sum of electronic and thermal Energies -743.295304 Eh
Sum of electronic and thermal Enthalpies -743.294360 Eh
Sum of electronic and thermal Free Energies -743.357529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7980 -2.2880 0.6519 2.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4718 -100.1655 -78.5113 -8.9064 -3.7584 1.6711

Report data Creative Commons License
This HTML file Creative Commons License