GENERAL INFO

Title: 000206641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2
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: -632.568277173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3340 2.2920 1.6790 2.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3723 -77.0775 -88.8300 -9.4172 -7.7004 -0.7092

JOB |

Energies

Energy Value Units
SCF Done: -632.568265685 Eh
Zero-point correction 0.239360 Eh
Thermal correction to Energy 0.253665 Eh
Thermal correction to Enthalpy 0.254609 Eh
Thermal correction to Gibbs Free Energy 0.198491 Eh
Sum of electronic and zero-point Energies -632.328906 Eh
Sum of electronic and thermal Energies -632.314600 Eh
Sum of electronic and thermal Enthalpies -632.313656 Eh
Sum of electronic and thermal Free Energies -632.369774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0941 -2.3456 -1.6353 2.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3649 -75.3488 -89.0783 9.8522 7.1813 -0.4102

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