GENERAL INFO

Title: 000265345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO3
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: -632.702322892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4115 1.6991 0.1751 1.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2524 -81.7864 -80.2690 -1.1469 3.2849 -2.8197

JOB |

Energies

Energy Value Units
SCF Done: -632.702309855 Eh
Zero-point correction 0.252481 Eh
Thermal correction to Energy 0.268133 Eh
Thermal correction to Enthalpy 0.269077 Eh
Thermal correction to Gibbs Free Energy 0.205826 Eh
Sum of electronic and zero-point Energies -632.449829 Eh
Sum of electronic and thermal Energies -632.434177 Eh
Sum of electronic and thermal Enthalpies -632.433233 Eh
Sum of electronic and thermal Free Energies -632.496484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5463 -0.9459 1.3761 1.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8755 -83.1937 -78.8050 -1.6625 -4.3563 2.5541

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