GENERAL INFO

Title: 000265341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O
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: -498.402595678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1135 1.1978 0.3664 1.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3862 -66.2349 -67.4123 4.3070 0.9507 -1.6007

JOB |

Energies

Energy Value Units
SCF Done: -498.402588579 Eh
Zero-point correction 0.230157 Eh
Thermal correction to Energy 0.243562 Eh
Thermal correction to Enthalpy 0.244507 Eh
Thermal correction to Gibbs Free Energy 0.189603 Eh
Sum of electronic and zero-point Energies -498.172432 Eh
Sum of electronic and thermal Energies -498.159026 Eh
Sum of electronic and thermal Enthalpies -498.158082 Eh
Sum of electronic and thermal Free Energies -498.212986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0849 0.5582 -1.1237 1.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2283 -65.1680 -68.7346 -2.2396 3.7957 -0.6210

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