GENERAL INFO

Title: 000274283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170011
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: -708.884667017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1649 2.3871 2.3541 3.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0614 -94.9705 -91.6986 -0.9765 -3.8025 -4.9528

JOB |

Energies

Energy Value Units
SCF Done: -708.884634559 Eh
Zero-point correction 0.262149 Eh
Thermal correction to Energy 0.279997 Eh
Thermal correction to Enthalpy 0.280941 Eh
Thermal correction to Gibbs Free Energy 0.215546 Eh
Sum of electronic and zero-point Energies -708.622485 Eh
Sum of electronic and thermal Energies -708.604638 Eh
Sum of electronic and thermal Enthalpies -708.603694 Eh
Sum of electronic and thermal Free Energies -708.669089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4391 -2.6909 -1.8115 3.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5101 -96.2878 -90.8406 0.9874 0.3935 -4.3780

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