GENERAL INFO

Title: 000296866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189405
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: -632.554660736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7783 -0.3692 0.8934 1.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9336 -78.3372 -87.0979 0.1702 -5.5076 -5.1581

JOB |

Energies

Energy Value Units
SCF Done: -632.554621680 Eh
Zero-point correction 0.240422 Eh
Thermal correction to Energy 0.254853 Eh
Thermal correction to Enthalpy 0.255798 Eh
Thermal correction to Gibbs Free Energy 0.195322 Eh
Sum of electronic and zero-point Energies -632.314200 Eh
Sum of electronic and thermal Energies -632.299768 Eh
Sum of electronic and thermal Enthalpies -632.298824 Eh
Sum of electronic and thermal Free Energies -632.359300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7941 0.4975 -0.8137 1.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0399 -76.9791 -88.6761 -0.9898 5.0031 -3.6492

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