GENERAL INFO

Title: 000038005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25184
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: -632.540718219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3292 2.8301 -0.5354 3.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0718 -81.5711 -84.7470 3.0072 2.8154 0.4675

JOB |

Energies

Energy Value Units
SCF Done: -632.540740544 Eh
Zero-point correction 0.241198 Eh
Thermal correction to Energy 0.254691 Eh
Thermal correction to Enthalpy 0.255636 Eh
Thermal correction to Gibbs Free Energy 0.201901 Eh
Sum of electronic and zero-point Energies -632.299542 Eh
Sum of electronic and thermal Energies -632.286049 Eh
Sum of electronic and thermal Enthalpies -632.285105 Eh
Sum of electronic and thermal Free Energies -632.338840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2520 -2.8688 -0.5163 3.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0834 -81.4044 -84.7396 3.4720 -2.7752 -0.5517

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