GENERAL INFO

Title: 000095789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60652
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: -519.598206986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3237 -1.3767 -1.9289 2.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4955 -67.2487 -71.9366 1.9375 -1.7972 -1.1871

JOB |

Energies

Energy Value Units
SCF Done: -519.598209227 Eh
Zero-point correction 0.244333 Eh
Thermal correction to Energy 0.258631 Eh
Thermal correction to Enthalpy 0.259575 Eh
Thermal correction to Gibbs Free Energy 0.199647 Eh
Sum of electronic and zero-point Energies -519.353877 Eh
Sum of electronic and thermal Energies -519.339578 Eh
Sum of electronic and thermal Enthalpies -519.338634 Eh
Sum of electronic and thermal Free Energies -519.398562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3203 -2.3267 0.4520 2.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5129 -72.0823 -67.1503 -0.8750 -2.5057 -1.0035

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