GENERAL INFO

Title: 000234564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138107
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: -670.561780591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8960 -0.0949 0.7201 1.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7052 -87.0199 -91.9162 0.2622 -2.3520 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -670.561779986 Eh
Zero-point correction 0.246547 Eh
Thermal correction to Energy 0.259209 Eh
Thermal correction to Enthalpy 0.260153 Eh
Thermal correction to Gibbs Free Energy 0.207963 Eh
Sum of electronic and zero-point Energies -670.315233 Eh
Sum of electronic and thermal Energies -670.302571 Eh
Sum of electronic and thermal Enthalpies -670.301627 Eh
Sum of electronic and thermal Free Energies -670.353816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8957 -0.1016 0.7196 1.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8948 -87.0201 -91.9362 0.2787 -2.2665 0.0618

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