GENERAL INFO

Title: 000179537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110027
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: -647.382819109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9445 -1.9833 -0.2247 3.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1933 -65.0766 -85.3224 -11.9862 2.0377 1.4321

JOB |

Energies

Energy Value Units
SCF Done: -647.382796364 Eh
Zero-point correction 0.206541 Eh
Thermal correction to Energy 0.220245 Eh
Thermal correction to Enthalpy 0.221189 Eh
Thermal correction to Gibbs Free Energy 0.165577 Eh
Sum of electronic and zero-point Energies -647.176255 Eh
Sum of electronic and thermal Energies -647.162551 Eh
Sum of electronic and thermal Enthalpies -647.161607 Eh
Sum of electronic and thermal Free Energies -647.217220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8249 2.1373 0.3251 3.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3848 -66.3420 -85.1703 13.2047 -1.2514 2.2535

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