GENERAL INFO

Title: 000096674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -725.833325569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -1.8563 1.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0650 -95.0094 -98.6633 -8.9355 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -725.833327267 Eh
Zero-point correction 0.263267 Eh
Thermal correction to Energy 0.277869 Eh
Thermal correction to Enthalpy 0.278813 Eh
Thermal correction to Gibbs Free Energy 0.222103 Eh
Sum of electronic and zero-point Energies -725.570061 Eh
Sum of electronic and thermal Energies -725.555458 Eh
Sum of electronic and thermal Enthalpies -725.554514 Eh
Sum of electronic and thermal Free Energies -725.611224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 1.8563 1.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8823 -95.1925 -98.8845 8.6317 -0.0004 -0.0002

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