GENERAL INFO

Title: 000251053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155329
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: -670.637470554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2187 -1.5925 0.0935 2.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3026 -95.5516 -90.1208 -1.9445 2.9302 -1.5888

JOB |

Energies

Energy Value Units
SCF Done: -670.637467602 Eh
Zero-point correction 0.243116 Eh
Thermal correction to Energy 0.258377 Eh
Thermal correction to Enthalpy 0.259321 Eh
Thermal correction to Gibbs Free Energy 0.198468 Eh
Sum of electronic and zero-point Energies -670.394351 Eh
Sum of electronic and thermal Energies -670.379090 Eh
Sum of electronic and thermal Enthalpies -670.378146 Eh
Sum of electronic and thermal Free Energies -670.438999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3838 1.3304 -0.1269 2.7329

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2526 -96.0461 -90.1493 -2.2035 -0.5066 -0.3969

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