GENERAL INFO

Title: 000253394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158233
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: -670.614428611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4752 0.1818 1.4504 1.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1783 -84.0319 -89.7555 -1.6105 1.7126 2.7335

JOB |

Energies

Energy Value Units
SCF Done: -670.614424200 Eh
Zero-point correction 0.247924 Eh
Thermal correction to Energy 0.261806 Eh
Thermal correction to Enthalpy 0.262750 Eh
Thermal correction to Gibbs Free Energy 0.206095 Eh
Sum of electronic and zero-point Energies -670.366500 Eh
Sum of electronic and thermal Energies -670.352618 Eh
Sum of electronic and thermal Enthalpies -670.351674 Eh
Sum of electronic and thermal Free Energies -670.408329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6098 0.3454 1.3680 1.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4591 -84.3148 -90.2628 -0.8095 0.1756 2.6664

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