GENERAL INFO

Title: 000159959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 1
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: -610.293290703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5436 -0.8120 -0.9357 3.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8175 -62.7742 -88.4301 4.0685 3.4773 0.1104

JOB |

Energies

Energy Value Units
SCF Done: -610.293297805 Eh
Zero-point correction 0.210806 Eh
Thermal correction to Energy 0.222221 Eh
Thermal correction to Enthalpy 0.223165 Eh
Thermal correction to Gibbs Free Energy 0.174112 Eh
Sum of electronic and zero-point Energies -610.082492 Eh
Sum of electronic and thermal Energies -610.071077 Eh
Sum of electronic and thermal Enthalpies -610.070133 Eh
Sum of electronic and thermal Free Energies -610.119185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5604 0.7710 0.9056 3.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1642 -62.8218 -88.5090 -4.3876 -3.2859 -0.0445

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