GENERAL INFO

Title: 000057463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -630.334877035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2286 1.1002 -2.7474 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0517 -70.0672 -80.9235 -6.3971 -5.0890 1.8876

JOB |

Energies

Energy Value Units
SCF Done: -630.334849506 Eh
Zero-point correction 0.208720 Eh
Thermal correction to Energy 0.223051 Eh
Thermal correction to Enthalpy 0.223995 Eh
Thermal correction to Gibbs Free Energy 0.166906 Eh
Sum of electronic and zero-point Energies -630.126129 Eh
Sum of electronic and thermal Energies -630.111799 Eh
Sum of electronic and thermal Enthalpies -630.110855 Eh
Sum of electronic and thermal Free Energies -630.167944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1912 -1.1285 2.7524 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9395 -70.6947 -81.8325 5.8636 4.7218 1.6757

Report data Creative Commons License
This HTML file Creative Commons License