GENERAL INFO

Title: 000245448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO3
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: -708.919171458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4580 -1.6326 -0.0016 1.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6039 -99.8525 -88.2871 15.8497 0.0147 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -708.919168123 Eh
Zero-point correction 0.264270 Eh
Thermal correction to Energy 0.281087 Eh
Thermal correction to Enthalpy 0.282032 Eh
Thermal correction to Gibbs Free Energy 0.219803 Eh
Sum of electronic and zero-point Energies -708.654899 Eh
Sum of electronic and thermal Energies -708.638081 Eh
Sum of electronic and thermal Enthalpies -708.637137 Eh
Sum of electronic and thermal Free Energies -708.699365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4813 1.6259 0.0002 1.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1543 -100.2856 -88.2870 -15.5347 0.0001 0.0007

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