GENERAL INFO

Title: 000247497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149936
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: -610.430186890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6278 -4.6342 0.0096 5.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1796 -83.3063 -78.0929 -3.2309 0.3156 0.0756

JOB |

Energies

Energy Value Units
SCF Done: -610.430234971 Eh
Zero-point correction 0.222824 Eh
Thermal correction to Energy 0.235794 Eh
Thermal correction to Enthalpy 0.236739 Eh
Thermal correction to Gibbs Free Energy 0.182495 Eh
Sum of electronic and zero-point Energies -610.207411 Eh
Sum of electronic and thermal Energies -610.194441 Eh
Sum of electronic and thermal Enthalpies -610.193496 Eh
Sum of electronic and thermal Free Energies -610.247740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8901 -4.4754 0.0056 5.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3242 -83.7839 -78.0885 3.8922 -0.0523 -0.0053

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