GENERAL INFO

Title: 000056140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -574.831175626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8214 1.2510 -1.5540 2.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5816 -69.0195 -79.7646 -1.1250 -3.3267 0.4249

JOB |

Energies

Energy Value Units
SCF Done: -574.831219131 Eh
Zero-point correction 0.259316 Eh
Thermal correction to Energy 0.274388 Eh
Thermal correction to Enthalpy 0.275332 Eh
Thermal correction to Gibbs Free Energy 0.215654 Eh
Sum of electronic and zero-point Energies -574.571904 Eh
Sum of electronic and thermal Energies -574.556831 Eh
Sum of electronic and thermal Enthalpies -574.555887 Eh
Sum of electronic and thermal Free Energies -574.615565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8428 1.4599 -1.3466 2.1575

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5297 -69.4597 -79.5190 -0.4460 -3.4045 2.0301

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