GENERAL INFO

Title: 000012816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -610.582722365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1330 -0.4187 -0.0366 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3702 -91.3172 -75.3549 -8.1849 -0.2049 -0.4393

JOB |

Energies

Energy Value Units
SCF Done: -610.582711573 Eh
Zero-point correction 0.225613 Eh
Thermal correction to Energy 0.237967 Eh
Thermal correction to Enthalpy 0.238911 Eh
Thermal correction to Gibbs Free Energy 0.187173 Eh
Sum of electronic and zero-point Energies -610.357098 Eh
Sum of electronic and thermal Energies -610.344745 Eh
Sum of electronic and thermal Enthalpies -610.343801 Eh
Sum of electronic and thermal Free Energies -610.395539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1397 -0.3637 0.0367 3.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2882 -91.6133 -75.3435 7.8599 0.0437 -0.0961

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