GENERAL INFO

Title: 000234793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137932
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: -670.593366026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6341 -2.1977 -0.0041 2.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2819 -86.1044 -85.2854 -5.2308 0.7436 -1.9208

JOB |

Energies

Energy Value Units
SCF Done: -670.593339293 Eh
Zero-point correction 0.244895 Eh
Thermal correction to Energy 0.260395 Eh
Thermal correction to Enthalpy 0.261339 Eh
Thermal correction to Gibbs Free Energy 0.199562 Eh
Sum of electronic and zero-point Energies -670.348445 Eh
Sum of electronic and thermal Energies -670.332944 Eh
Sum of electronic and thermal Enthalpies -670.332000 Eh
Sum of electronic and thermal Free Energies -670.393777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7077 -0.5397 2.1075 2.2877

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1777 -84.7300 -87.3025 0.9969 -4.3155 -0.7583

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