GENERAL INFO

Title: 000225845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134324
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: -632.560114820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9218 4.5775 -1.0587 5.0762

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9112 -77.7874 -86.7363 -1.5597 -1.2070 -1.8989

JOB |

Energies

Energy Value Units
SCF Done: -632.560072252 Eh
Zero-point correction 0.239722 Eh
Thermal correction to Energy 0.254321 Eh
Thermal correction to Enthalpy 0.255265 Eh
Thermal correction to Gibbs Free Energy 0.196584 Eh
Sum of electronic and zero-point Energies -632.320350 Eh
Sum of electronic and thermal Energies -632.305751 Eh
Sum of electronic and thermal Enthalpies -632.304807 Eh
Sum of electronic and thermal Free Energies -632.363488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3310 4.5092 0.0121 5.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1574 -77.9570 -87.2721 1.0499 -0.0055 -0.0159

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