GENERAL INFO

Title: 000278343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177059
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: -670.563998226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8825 -1.2324 -2.7256 3.1187

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4384 -90.2294 -100.8548 1.7246 -3.1445 -6.8505

JOB |

Energies

Energy Value Units
SCF Done: -670.563986662 Eh
Zero-point correction 0.242780 Eh
Thermal correction to Energy 0.258691 Eh
Thermal correction to Enthalpy 0.259635 Eh
Thermal correction to Gibbs Free Energy 0.197821 Eh
Sum of electronic and zero-point Energies -670.321206 Eh
Sum of electronic and thermal Energies -670.305295 Eh
Sum of electronic and thermal Enthalpies -670.304351 Eh
Sum of electronic and thermal Free Energies -670.366165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2088 -2.7934 0.6804 3.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9231 -103.4676 -87.4734 -2.0030 -1.8815 2.5453

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