GENERAL INFO

Title: 000147986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 2 O 1
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: -574.629638198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9806 1.4203 0.0946 1.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8510 -63.6395 -84.8657 -1.6699 0.0578 2.0124

JOB |

Energies

Energy Value Units
SCF Done: -574.629599817 Eh
Zero-point correction 0.245445 Eh
Thermal correction to Energy 0.260576 Eh
Thermal correction to Enthalpy 0.261520 Eh
Thermal correction to Gibbs Free Energy 0.202939 Eh
Sum of electronic and zero-point Energies -574.384155 Eh
Sum of electronic and thermal Energies -574.369024 Eh
Sum of electronic and thermal Enthalpies -574.368080 Eh
Sum of electronic and thermal Free Energies -574.426660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0487 -1.3736 0.0374 1.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3263 -63.2040 -85.0491 1.6140 -0.0493 -0.0483

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