GENERAL INFO

Title: 000265382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO3
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: -670.763179861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2970 -1.2794 2.3389 2.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3332 -82.2928 -94.0639 2.9129 9.6084 1.8418

JOB |

Energies

Energy Value Units
SCF Done: -670.763104887 Eh
Zero-point correction 0.260513 Eh
Thermal correction to Energy 0.274622 Eh
Thermal correction to Enthalpy 0.275567 Eh
Thermal correction to Gibbs Free Energy 0.215594 Eh
Sum of electronic and zero-point Energies -670.502592 Eh
Sum of electronic and thermal Energies -670.488483 Eh
Sum of electronic and thermal Enthalpies -670.487538 Eh
Sum of electronic and thermal Free Energies -670.547511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0707 -2.4816 1.0150 2.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0496 -92.0685 -82.1467 11.1143 3.8695 0.6456

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