GENERAL INFO

Title: 000231008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140422
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: -670.581514808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1152 2.5977 -0.1371 3.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5364 -86.3498 -93.7418 -24.1569 0.5590 0.1558

JOB |

Energies

Energy Value Units
SCF Done: -670.581525454 Eh
Zero-point correction 0.244160 Eh
Thermal correction to Energy 0.259903 Eh
Thermal correction to Enthalpy 0.260847 Eh
Thermal correction to Gibbs Free Energy 0.199739 Eh
Sum of electronic and zero-point Energies -670.337365 Eh
Sum of electronic and thermal Energies -670.321622 Eh
Sum of electronic and thermal Enthalpies -670.320678 Eh
Sum of electronic and thermal Free Energies -670.381786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0501 2.6528 0.0180 3.3527

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1215 -87.7351 -93.7236 23.4903 0.0275 -0.0404

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