GENERAL INFO

Title: 000136451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.496856577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2726 -0.6971 -1.7428 4.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1380 -71.1487 -68.1754 2.8301 7.1730 1.1176

JOB |

Energies

Energy Value Units
SCF Done: -519.496826923 Eh
Zero-point correction 0.243645 Eh
Thermal correction to Energy 0.256644 Eh
Thermal correction to Enthalpy 0.257588 Eh
Thermal correction to Gibbs Free Energy 0.202034 Eh
Sum of electronic and zero-point Energies -519.253182 Eh
Sum of electronic and thermal Energies -519.240183 Eh
Sum of electronic and thermal Enthalpies -519.239239 Eh
Sum of electronic and thermal Free Energies -519.294793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2602 1.7032 -0.8539 4.6668

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8875 -68.7875 -70.6710 7.2212 -3.7226 -1.5209

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