GENERAL INFO

Title: 000097824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62413
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: -519.545229236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2668 -1.7635 0.1032 2.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2686 -66.0267 -71.5325 -6.6021 -0.6056 3.4150

JOB |

Energies

Energy Value Units
SCF Done: -519.545210311 Eh
Zero-point correction 0.247019 Eh
Thermal correction to Energy 0.258995 Eh
Thermal correction to Enthalpy 0.259939 Eh
Thermal correction to Gibbs Free Energy 0.208548 Eh
Sum of electronic and zero-point Energies -519.298191 Eh
Sum of electronic and thermal Energies -519.286215 Eh
Sum of electronic and thermal Enthalpies -519.285271 Eh
Sum of electronic and thermal Free Energies -519.336662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3467 1.4778 0.7536 2.8738

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8334 -70.9237 -65.8309 4.5966 3.5456 4.1928

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