GENERAL INFO

Title: 000225846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134322
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: -632.556098841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1044 1.8755 -0.5712 1.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7041 -79.3284 -86.6915 -15.7668 4.5391 -2.1246

JOB |

Energies

Energy Value Units
SCF Done: -632.556059661 Eh
Zero-point correction 0.239470 Eh
Thermal correction to Energy 0.254055 Eh
Thermal correction to Enthalpy 0.254999 Eh
Thermal correction to Gibbs Free Energy 0.196947 Eh
Sum of electronic and zero-point Energies -632.316590 Eh
Sum of electronic and thermal Energies -632.302004 Eh
Sum of electronic and thermal Enthalpies -632.301060 Eh
Sum of electronic and thermal Free Energies -632.359113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0556 1.9624 0.0280 1.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8883 -79.3975 -87.2557 -16.0385 0.0528 -0.1571

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