GENERAL INFO

Title: 000018061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -669.621142315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3940 1.3397 1.7643 2.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6814 -77.9461 -92.0406 -14.2439 7.0621 0.1931

JOB |

Energies

Energy Value Units
SCF Done: -669.621130852 Eh
Zero-point correction 0.237748 Eh
Thermal correction to Energy 0.252526 Eh
Thermal correction to Enthalpy 0.253470 Eh
Thermal correction to Gibbs Free Energy 0.195152 Eh
Sum of electronic and zero-point Energies -669.383383 Eh
Sum of electronic and thermal Energies -669.368605 Eh
Sum of electronic and thermal Enthalpies -669.367661 Eh
Sum of electronic and thermal Free Energies -669.425978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3429 -0.2051 -2.2375 2.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3901 -85.2541 -85.7908 14.9491 -4.5804 -6.6032

Report data Creative Commons License
This HTML file Creative Commons License