GENERAL INFO

Title: 000001993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.941761188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7039 1.2365 -1.5468 7.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0977 -53.9772 -63.8965 -1.9037 5.8220 1.7999

JOB |

Energies

Energy Value Units
SCF Done: -519.941729262 Eh
Zero-point correction 0.256579 Eh
Thermal correction to Energy 0.270813 Eh
Thermal correction to Enthalpy 0.271758 Eh
Thermal correction to Gibbs Free Energy 0.214135 Eh
Sum of electronic and zero-point Energies -519.685150 Eh
Sum of electronic and thermal Energies -519.670916 Eh
Sum of electronic and thermal Enthalpies -519.669972 Eh
Sum of electronic and thermal Free Energies -519.727595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5392 -1.0513 -1.3669 7.7339

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2848 -53.6056 -63.8015 -1.0658 -7.1368 -0.2174

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