GENERAL INFO

Title: 000046107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -648.585233062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3137 -0.1866 0.0246 0.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5828 -79.9369 -87.5845 5.5382 -1.4297 -1.1667

JOB |

Energies

Energy Value Units
SCF Done: -648.585276955 Eh
Zero-point correction 0.227799 Eh
Thermal correction to Energy 0.242742 Eh
Thermal correction to Enthalpy 0.243686 Eh
Thermal correction to Gibbs Free Energy 0.184392 Eh
Sum of electronic and zero-point Energies -648.357478 Eh
Sum of electronic and thermal Energies -648.342535 Eh
Sum of electronic and thermal Enthalpies -648.341591 Eh
Sum of electronic and thermal Free Energies -648.400885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3255 -0.1676 -0.0036 0.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4123 -78.9711 -87.7703 -7.4561 -0.0036 -0.0331

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