GENERAL INFO

Title: 000220637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO3
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: -555.386959515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5284 -5.1842 2.0043 5.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7338 -77.4232 -67.2703 -0.8521 -2.6893 2.0628

JOB |

Energies

Energy Value Units
SCF Done: -555.386941359 Eh
Zero-point correction 0.218923 Eh
Thermal correction to Energy 0.232588 Eh
Thermal correction to Enthalpy 0.233532 Eh
Thermal correction to Gibbs Free Energy 0.177902 Eh
Sum of electronic and zero-point Energies -555.168018 Eh
Sum of electronic and thermal Energies -555.154354 Eh
Sum of electronic and thermal Enthalpies -555.153409 Eh
Sum of electronic and thermal Free Energies -555.209040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4384 -5.1579 -2.0922 5.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6610 -77.7227 -67.4399 0.8005 -2.6725 -2.2929

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