GENERAL INFO

Title: 000240631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149476
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: -708.934985902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0648 5.7773 0.1058 5.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5455 -108.1007 -82.7242 0.2718 3.1229 1.5974

JOB |

Energies

Energy Value Units
SCF Done: -708.934933958 Eh
Zero-point correction 0.268957 Eh
Thermal correction to Energy 0.283266 Eh
Thermal correction to Enthalpy 0.284210 Eh
Thermal correction to Gibbs Free Energy 0.228010 Eh
Sum of electronic and zero-point Energies -708.665977 Eh
Sum of electronic and thermal Energies -708.651668 Eh
Sum of electronic and thermal Enthalpies -708.650724 Eh
Sum of electronic and thermal Free Energies -708.706924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7241 -5.7063 0.5529 5.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1368 -108.3435 -82.2692 -2.1289 -2.7001 0.7181

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