GENERAL INFO

Title: 000116940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 3
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: -633.955112327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0573 -4.0604 -1.5608 4.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7482 -101.5197 -80.0022 -12.9091 -0.2109 -0.7145

JOB |

Energies

Energy Value Units
SCF Done: -633.955111909 Eh
Zero-point correction 0.275888 Eh
Thermal correction to Energy 0.292660 Eh
Thermal correction to Enthalpy 0.293604 Eh
Thermal correction to Gibbs Free Energy 0.229385 Eh
Sum of electronic and zero-point Energies -633.679224 Eh
Sum of electronic and thermal Energies -633.662452 Eh
Sum of electronic and thermal Enthalpies -633.661508 Eh
Sum of electronic and thermal Free Energies -633.725727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1069 3.9808 1.6941 4.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4194 -102.1165 -80.1255 12.3025 0.5872 -1.4375

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