GENERAL INFO

Title: 000245384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152514
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: -750.550795002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5778 -3.9864 -1.0405 4.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0620 -110.6053 -100.4711 0.8620 -4.4086 4.5246

JOB |

Energies

Energy Value Units
SCF Done: -750.550768084 Eh
Zero-point correction 0.336783 Eh
Thermal correction to Energy 0.356164 Eh
Thermal correction to Enthalpy 0.357108 Eh
Thermal correction to Gibbs Free Energy 0.285777 Eh
Sum of electronic and zero-point Energies -750.213986 Eh
Sum of electronic and thermal Energies -750.194604 Eh
Sum of electronic and thermal Enthalpies -750.193660 Eh
Sum of electronic and thermal Free Energies -750.264991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4382 3.4539 2.7098 4.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0319 -103.6274 -99.5805 -7.9477 3.3190 -1.5653

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