GENERAL INFO

Title: 000263797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
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: -670.595722758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8348 1.6326 1.4910 2.3633

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0355 -87.4218 -88.8624 0.8098 -0.6860 3.0226

JOB |

Energies

Energy Value Units
SCF Done: -670.595695210 Eh
Zero-point correction 0.246038 Eh
Thermal correction to Energy 0.260581 Eh
Thermal correction to Enthalpy 0.261526 Eh
Thermal correction to Gibbs Free Energy 0.202894 Eh
Sum of electronic and zero-point Energies -670.349657 Eh
Sum of electronic and thermal Energies -670.335114 Eh
Sum of electronic and thermal Enthalpies -670.334170 Eh
Sum of electronic and thermal Free Energies -670.392801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8840 1.7413 1.3311 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3584 -86.9372 -89.2335 0.4221 -1.2654 2.9061

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