GENERAL INFO

Title: 000146911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -647.432979318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9006 0.5782 0.1211 2.9601

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4428 -89.0519 -85.2245 8.3343 -5.2164 1.1561

JOB |

Energies

Energy Value Units
SCF Done: -647.432968319 Eh
Zero-point correction 0.207211 Eh
Thermal correction to Energy 0.220673 Eh
Thermal correction to Enthalpy 0.221617 Eh
Thermal correction to Gibbs Free Energy 0.165056 Eh
Sum of electronic and zero-point Energies -647.225758 Eh
Sum of electronic and thermal Energies -647.212295 Eh
Sum of electronic and thermal Enthalpies -647.211351 Eh
Sum of electronic and thermal Free Energies -647.267913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8934 0.6265 0.0147 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8132 -88.9280 -85.8015 -7.1609 -5.2175 -1.8188

Report data Creative Commons License
This HTML file Creative Commons License