GENERAL INFO

Title: 000107260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85256
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: -648.485134979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1983 -3.9523 -0.4148 4.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5845 -89.0304 -84.3581 -8.1755 0.5282 0.5841

JOB |

Energies

Energy Value Units
SCF Done: -648.485146808 Eh
Zero-point correction 0.227582 Eh
Thermal correction to Energy 0.241491 Eh
Thermal correction to Enthalpy 0.242435 Eh
Thermal correction to Gibbs Free Energy 0.185837 Eh
Sum of electronic and zero-point Energies -648.257565 Eh
Sum of electronic and thermal Energies -648.243656 Eh
Sum of electronic and thermal Enthalpies -648.242712 Eh
Sum of electronic and thermal Free Energies -648.299310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1143 -3.9533 -0.5966 4.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5766 -88.6965 -84.3783 -9.0062 0.0566 0.3049

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