GENERAL INFO

Title: 000260112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O2
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: -610.519523583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3207 -2.0705 0.0025 3.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6639 -63.4644 -77.6441 -3.3207 0.0028 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -610.519521992 Eh
Zero-point correction 0.220252 Eh
Thermal correction to Energy 0.233749 Eh
Thermal correction to Enthalpy 0.234693 Eh
Thermal correction to Gibbs Free Energy 0.179342 Eh
Sum of electronic and zero-point Energies -610.299270 Eh
Sum of electronic and thermal Energies -610.285773 Eh
Sum of electronic and thermal Enthalpies -610.284829 Eh
Sum of electronic and thermal Free Energies -610.340180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3079 -2.0848 0.0002 3.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7134 -63.9763 -77.6441 -3.7282 -0.0006 0.0008

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