GENERAL INFO

Title: 000237592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144376
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: -708.911251699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7661 -1.9868 -0.1153 5.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1228 -100.3926 -89.4083 -17.0857 -2.7593 -1.2689

JOB |

Energies

Energy Value Units
SCF Done: -708.911260311 Eh
Zero-point correction 0.265275 Eh
Thermal correction to Energy 0.281639 Eh
Thermal correction to Enthalpy 0.282583 Eh
Thermal correction to Gibbs Free Energy 0.219830 Eh
Sum of electronic and zero-point Energies -708.645986 Eh
Sum of electronic and thermal Energies -708.629621 Eh
Sum of electronic and thermal Enthalpies -708.628677 Eh
Sum of electronic and thermal Free Energies -708.691430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7129 -2.1128 -0.0269 5.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0263 -101.7559 -89.3146 -17.3875 -1.5562 -0.6701

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