GENERAL INFO

Title: 000094871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61455
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: -686.689677124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3200 0.1230 -0.0160 4.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8351 -85.3662 -91.7322 19.1367 -0.0276 0.0251

JOB |

Energies

Energy Value Units
SCF Done: -686.689693609 Eh
Zero-point correction 0.232908 Eh
Thermal correction to Energy 0.246972 Eh
Thermal correction to Enthalpy 0.247916 Eh
Thermal correction to Gibbs Free Energy 0.191410 Eh
Sum of electronic and zero-point Energies -686.456786 Eh
Sum of electronic and thermal Energies -686.442722 Eh
Sum of electronic and thermal Enthalpies -686.441778 Eh
Sum of electronic and thermal Free Energies -686.498283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3217 -0.0467 0.0165 4.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5106 -86.8602 -91.7322 -19.0124 -0.0252 -0.0254

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