GENERAL INFO

Title: 000156446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -687.776199493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2590 -0.3171 -0.3161 1.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2308 -93.9960 -93.4229 -11.2090 -6.5013 -3.6048

JOB |

Energies

Energy Value Units
SCF Done: -687.776170973 Eh
Zero-point correction 0.254256 Eh
Thermal correction to Energy 0.269889 Eh
Thermal correction to Enthalpy 0.270833 Eh
Thermal correction to Gibbs Free Energy 0.210496 Eh
Sum of electronic and zero-point Energies -687.521915 Eh
Sum of electronic and thermal Energies -687.506282 Eh
Sum of electronic and thermal Enthalpies -687.505338 Eh
Sum of electronic and thermal Free Energies -687.565675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2722 0.4096 0.0119 1.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6041 -96.5358 -90.2725 -13.5897 0.0129 -0.0109

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