GENERAL INFO

Title: 000221207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO3
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: -673.230114811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2486 -1.4553 2.7870 3.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8036 -81.2962 -95.3889 7.9428 -8.1154 -1.8051

JOB |

Energies

Energy Value Units
SCF Done: -673.230166129 Eh
Zero-point correction 0.302820 Eh
Thermal correction to Energy 0.320608 Eh
Thermal correction to Enthalpy 0.321552 Eh
Thermal correction to Gibbs Free Energy 0.257516 Eh
Sum of electronic and zero-point Energies -672.927346 Eh
Sum of electronic and thermal Energies -672.909558 Eh
Sum of electronic and thermal Enthalpies -672.908614 Eh
Sum of electronic and thermal Free Energies -672.972650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1074 3.1516 0.0034 3.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0379 -93.0390 -86.7238 11.3356 -0.3835 -4.1227

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