GENERAL INFO

Title: 000236338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO3
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: -750.567191328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8381 2.9271 -4.0900 5.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6549 -97.6864 -96.2115 4.6912 -13.1608 1.1157

JOB |

Energies

Energy Value Units
SCF Done: -750.567119979 Eh
Zero-point correction 0.337282 Eh
Thermal correction to Energy 0.356999 Eh
Thermal correction to Enthalpy 0.357944 Eh
Thermal correction to Gibbs Free Energy 0.285717 Eh
Sum of electronic and zero-point Energies -750.229838 Eh
Sum of electronic and thermal Energies -750.210121 Eh
Sum of electronic and thermal Enthalpies -750.209176 Eh
Sum of electronic and thermal Free Energies -750.281403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9932 -3.2374 -3.8119 5.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8346 -98.4747 -95.8878 6.3063 13.1623 -1.5477

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