GENERAL INFO

Title: 000245382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152516
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: -750.550658528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1443 4.1156 1.0760 4.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8148 -107.7253 -99.8480 -1.4394 -7.4724 -2.2780

JOB |

Energies

Energy Value Units
SCF Done: -750.550623104 Eh
Zero-point correction 0.336691 Eh
Thermal correction to Energy 0.356026 Eh
Thermal correction to Enthalpy 0.356970 Eh
Thermal correction to Gibbs Free Energy 0.285675 Eh
Sum of electronic and zero-point Energies -750.213933 Eh
Sum of electronic and thermal Energies -750.194597 Eh
Sum of electronic and thermal Enthalpies -750.193653 Eh
Sum of electronic and thermal Free Energies -750.264948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0751 4.1085 -0.2806 4.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0579 -101.5362 -98.6113 -3.5786 -6.2744 2.1265

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