GENERAL INFO

Title: 000173117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107701
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: -649.775513563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0195 0.0655 -1.3409 4.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9041 -90.1949 -79.8551 -12.4239 8.5994 2.4192

JOB |

Energies

Energy Value Units
SCF Done: -649.775499309 Eh
Zero-point correction 0.250314 Eh
Thermal correction to Energy 0.265426 Eh
Thermal correction to Enthalpy 0.266370 Eh
Thermal correction to Gibbs Free Energy 0.203421 Eh
Sum of electronic and zero-point Energies -649.525185 Eh
Sum of electronic and thermal Energies -649.510073 Eh
Sum of electronic and thermal Enthalpies -649.509129 Eh
Sum of electronic and thermal Free Energies -649.572078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0174 -0.3609 -1.2994 4.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1222 -87.6153 -82.6225 -8.9692 12.5629 5.2726

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