GENERAL INFO

Title: 000245395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO3
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: -787.421019115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7714 1.6560 -0.1123 1.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7648 -117.5630 -100.2024 -10.4797 3.4734 -1.2487

JOB |

Energies

Energy Value Units
SCF Done: -787.421006397 Eh
Zero-point correction 0.320337 Eh
Thermal correction to Energy 0.340113 Eh
Thermal correction to Enthalpy 0.341058 Eh
Thermal correction to Gibbs Free Energy 0.269735 Eh
Sum of electronic and zero-point Energies -787.100670 Eh
Sum of electronic and thermal Energies -787.080893 Eh
Sum of electronic and thermal Enthalpies -787.079949 Eh
Sum of electronic and thermal Free Energies -787.151271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7794 -1.6549 -0.0610 1.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7364 -117.6639 -100.3084 -10.3247 -3.1520 1.7531

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