GENERAL INFO

Title: 000051011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -649.696134285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0129 -0.6169 1.4763 1.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2862 -76.2077 -85.2292 10.5288 -5.9038 1.2395

JOB |

Energies

Energy Value Units
SCF Done: -649.696133708 Eh
Zero-point correction 0.249586 Eh
Thermal correction to Energy 0.264921 Eh
Thermal correction to Enthalpy 0.265865 Eh
Thermal correction to Gibbs Free Energy 0.206409 Eh
Sum of electronic and zero-point Energies -649.446547 Eh
Sum of electronic and thermal Energies -649.431213 Eh
Sum of electronic and thermal Enthalpies -649.430269 Eh
Sum of electronic and thermal Free Energies -649.489725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0667 -0.3601 -1.5573 1.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8055 -77.2148 -85.5324 -8.5330 -6.9578 -0.2241

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