GENERAL INFO

Title: 000085395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 2
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: -533.266634222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1278 2.3432 -0.2192 3.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8880 -60.5722 -67.0186 5.3247 -6.6824 4.0910

JOB |

Energies

Energy Value Units
SCF Done: -533.266582388 Eh
Zero-point correction 0.190945 Eh
Thermal correction to Energy 0.201938 Eh
Thermal correction to Enthalpy 0.202882 Eh
Thermal correction to Gibbs Free Energy 0.154213 Eh
Sum of electronic and zero-point Energies -533.075637 Eh
Sum of electronic and thermal Energies -533.064645 Eh
Sum of electronic and thermal Enthalpies -533.063701 Eh
Sum of electronic and thermal Free Energies -533.112369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5803 2.9363 -0.2032 3.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4986 -59.9917 -65.1272 3.9444 -6.5220 2.7389

Report data Creative Commons License
This HTML file Creative Commons License