GENERAL INFO

Title: 000141385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -572.518125580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1824 -0.0822 -2.4951 3.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6497 -80.1387 -67.8367 8.9134 2.4487 -3.3421

JOB |

Energies

Energy Value Units
SCF Done: -572.518142224 Eh
Zero-point correction 0.217035 Eh
Thermal correction to Energy 0.229834 Eh
Thermal correction to Enthalpy 0.230778 Eh
Thermal correction to Gibbs Free Energy 0.178566 Eh
Sum of electronic and zero-point Energies -572.301108 Eh
Sum of electronic and thermal Energies -572.288308 Eh
Sum of electronic and thermal Enthalpies -572.287364 Eh
Sum of electronic and thermal Free Energies -572.339577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1418 -1.0906 -2.2844 3.3159

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9123 -87.0961 -68.4661 4.8412 -1.3667 5.5693

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