GENERAL INFO

Title: 000236069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136712
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: -670.599868560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6906 2.2290 1.5157 2.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2084 -93.4340 -84.9891 7.6968 2.8478 -5.8279

JOB |

Energies

Energy Value Units
SCF Done: -670.599808721 Eh
Zero-point correction 0.247745 Eh
Thermal correction to Energy 0.261540 Eh
Thermal correction to Enthalpy 0.262485 Eh
Thermal correction to Gibbs Free Energy 0.206419 Eh
Sum of electronic and zero-point Energies -670.352064 Eh
Sum of electronic and thermal Energies -670.338268 Eh
Sum of electronic and thermal Enthalpies -670.337324 Eh
Sum of electronic and thermal Free Energies -670.393389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6266 -2.2531 1.5079 2.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9498 -88.9807 -89.6730 -5.3574 6.8246 7.2036

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