GENERAL INFO

Title: 000244668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO3
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: -633.983450743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0304 1.3471 1.7286 2.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9528 -86.9031 -80.6012 7.3772 1.0436 1.9558

JOB |

Energies

Energy Value Units
SCF Done: -633.983495044 Eh
Zero-point correction 0.276842 Eh
Thermal correction to Energy 0.293415 Eh
Thermal correction to Enthalpy 0.294359 Eh
Thermal correction to Gibbs Free Energy 0.229075 Eh
Sum of electronic and zero-point Energies -633.706653 Eh
Sum of electronic and thermal Energies -633.690080 Eh
Sum of electronic and thermal Enthalpies -633.689136 Eh
Sum of electronic and thermal Free Energies -633.754420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0114 -1.7779 -1.2961 2.4215

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2965 -85.3459 -82.2269 -7.6985 0.9848 3.1216

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