GENERAL INFO

Title: 000001148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -685.458603263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8020 -3.2787 -0.3998 3.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6433 -75.8683 -88.3109 -2.9591 9.9874 -0.4023

JOB |

Energies

Energy Value Units
SCF Done: -685.458599579 Eh
Zero-point correction 0.213501 Eh
Thermal correction to Energy 0.227041 Eh
Thermal correction to Enthalpy 0.227985 Eh
Thermal correction to Gibbs Free Energy 0.172544 Eh
Sum of electronic and zero-point Energies -685.245098 Eh
Sum of electronic and thermal Energies -685.231559 Eh
Sum of electronic and thermal Enthalpies -685.230615 Eh
Sum of electronic and thermal Free Energies -685.286055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7652 3.2900 0.4653 3.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1896 -76.0164 -88.2837 2.8175 -9.9123 -0.2813

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