GENERAL INFO

Title: 000075186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49252
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: -648.497056781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2581 -1.6426 -0.2528 7.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9913 -78.9818 -85.4505 -7.7850 -0.8788 0.9066

JOB |

Energies

Energy Value Units
SCF Done: -648.497072156 Eh
Zero-point correction 0.227782 Eh
Thermal correction to Energy 0.241811 Eh
Thermal correction to Enthalpy 0.242755 Eh
Thermal correction to Gibbs Free Energy 0.186293 Eh
Sum of electronic and zero-point Energies -648.269290 Eh
Sum of electronic and thermal Energies -648.255261 Eh
Sum of electronic and thermal Enthalpies -648.254317 Eh
Sum of electronic and thermal Free Energies -648.310780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2628 -1.5503 -0.5372 7.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6069 -78.7531 -85.4145 -7.3314 -1.6258 1.0933

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