GENERAL INFO

Title: 000231082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140367
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: -632.566146781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4356 -3.0392 -1.8402 4.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0871 -81.2510 -85.2565 5.4225 1.8742 -5.1788

JOB |

Energies

Energy Value Units
SCF Done: -632.566114960 Eh
Zero-point correction 0.239254 Eh
Thermal correction to Energy 0.253690 Eh
Thermal correction to Enthalpy 0.254634 Eh
Thermal correction to Gibbs Free Energy 0.194591 Eh
Sum of electronic and zero-point Energies -632.326861 Eh
Sum of electronic and thermal Energies -632.312425 Eh
Sum of electronic and thermal Enthalpies -632.311481 Eh
Sum of electronic and thermal Free Energies -632.371524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6082 -0.1190 3.3751 4.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9446 -79.5463 -86.8513 -1.6619 4.8158 -3.6830

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