GENERAL INFO

Title: 000088907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 2
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: -632.581180875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2978 0.7401 0.0889 2.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2348 -81.0443 -86.9695 -7.2525 -0.8553 0.2688

JOB |

Energies

Energy Value Units
SCF Done: -632.581159156 Eh
Zero-point correction 0.238724 Eh
Thermal correction to Energy 0.253726 Eh
Thermal correction to Enthalpy 0.254670 Eh
Thermal correction to Gibbs Free Energy 0.196848 Eh
Sum of electronic and zero-point Energies -632.342435 Eh
Sum of electronic and thermal Energies -632.327433 Eh
Sum of electronic and thermal Enthalpies -632.326489 Eh
Sum of electronic and thermal Free Energies -632.384311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2928 -0.7232 0.2341 2.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0118 -81.0699 -87.0290 -7.3722 0.1113 -0.1643

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