GENERAL INFO

Title: 000023611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15964
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: -686.682003258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3447 3.8632 0.2678 3.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0274 -83.6084 -90.5448 -3.7008 -0.3188 -4.7572

JOB |

Energies

Energy Value Units
SCF Done: -686.682012951 Eh
Zero-point correction 0.235417 Eh
Thermal correction to Energy 0.249910 Eh
Thermal correction to Enthalpy 0.250855 Eh
Thermal correction to Gibbs Free Energy 0.193733 Eh
Sum of electronic and zero-point Energies -686.446596 Eh
Sum of electronic and thermal Energies -686.432103 Eh
Sum of electronic and thermal Enthalpies -686.431158 Eh
Sum of electronic and thermal Free Energies -686.488280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 3.0299 -2.4106 3.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0581 -90.0613 -82.7248 -2.6451 2.3673 -4.3628

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