GENERAL INFO

Title: 000107469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85019
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: -574.850234440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4139 1.9628 0.8019 2.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8234 -64.1400 -75.7634 1.2226 -6.8212 -5.7201

JOB |

Energies

Energy Value Units
SCF Done: -574.850244911 Eh
Zero-point correction 0.260264 Eh
Thermal correction to Energy 0.276016 Eh
Thermal correction to Enthalpy 0.276960 Eh
Thermal correction to Gibbs Free Energy 0.215461 Eh
Sum of electronic and zero-point Energies -574.589981 Eh
Sum of electronic and thermal Energies -574.574229 Eh
Sum of electronic and thermal Enthalpies -574.573285 Eh
Sum of electronic and thermal Free Energies -574.634784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3841 -1.9423 -0.8985 2.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4966 -63.7127 -76.5766 -1.8467 6.8140 -4.9577

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