GENERAL INFO

Title: 000150364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -686.682333604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 -7.5478 -0.3916 7.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2975 -80.7381 -91.5178 0.0051 -0.1105 -0.9831

JOB |

Energies

Energy Value Units
SCF Done: -686.682300175 Eh
Zero-point correction 0.233167 Eh
Thermal correction to Energy 0.249031 Eh
Thermal correction to Enthalpy 0.249975 Eh
Thermal correction to Gibbs Free Energy 0.187681 Eh
Sum of electronic and zero-point Energies -686.449134 Eh
Sum of electronic and thermal Energies -686.433269 Eh
Sum of electronic and thermal Enthalpies -686.432325 Eh
Sum of electronic and thermal Free Energies -686.494619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0080 -7.5150 0.8059 7.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2989 -81.8708 -91.6047 -0.0151 -0.1097 0.5073

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