GENERAL INFO

Title: 000270655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO4
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: -747.218480690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1400 -0.0659 2.9098 3.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5727 -86.6117 -94.4201 -2.0639 5.2716 3.6411

JOB |

Energies

Energy Value Units
SCF Done: -747.218509630 Eh
Zero-point correction 0.283789 Eh
Thermal correction to Energy 0.302173 Eh
Thermal correction to Enthalpy 0.303117 Eh
Thermal correction to Gibbs Free Energy 0.237008 Eh
Sum of electronic and zero-point Energies -746.934720 Eh
Sum of electronic and thermal Energies -746.916337 Eh
Sum of electronic and thermal Enthalpies -746.915393 Eh
Sum of electronic and thermal Free Energies -746.981501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0693 -0.5701 2.8818 3.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3456 -85.4013 -96.1526 -0.8473 -5.4967 -1.6970

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