GENERAL INFO

Title: 000287394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184854
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: -670.865020675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6749 2.2988 0.2279 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6595 -84.4236 -85.4483 1.6783 5.8649 -4.5201

JOB |

Energies

Energy Value Units
SCF Done: -670.865043579 Eh
Zero-point correction 0.261931 Eh
Thermal correction to Energy 0.277051 Eh
Thermal correction to Enthalpy 0.277995 Eh
Thermal correction to Gibbs Free Energy 0.219545 Eh
Sum of electronic and zero-point Energies -670.603112 Eh
Sum of electronic and thermal Energies -670.587992 Eh
Sum of electronic and thermal Enthalpies -670.587048 Eh
Sum of electronic and thermal Free Energies -670.645498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4303 0.8293 0.1914 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8677 -78.5923 -88.5230 -3.5165 0.8558 5.9740

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