GENERAL INFO

Title: 000249533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO3
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: -672.058938703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7881 -0.8552 2.6822 2.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1366 -94.1390 -84.9734 2.1157 -3.9603 2.2427

JOB |

Energies

Energy Value Units
SCF Done: -672.058871489 Eh
Zero-point correction 0.281677 Eh
Thermal correction to Energy 0.298130 Eh
Thermal correction to Enthalpy 0.299074 Eh
Thermal correction to Gibbs Free Energy 0.234771 Eh
Sum of electronic and zero-point Energies -671.777195 Eh
Sum of electronic and thermal Energies -671.760742 Eh
Sum of electronic and thermal Enthalpies -671.759798 Eh
Sum of electronic and thermal Free Energies -671.824100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7821 0.4789 -2.7757 2.9233

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0975 -93.5281 -85.3941 -0.7324 4.3579 3.5825

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