GENERAL INFO

Title: 000035833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -670.951065534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0149 2.3732 0.3119 10.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2380 -65.3642 -81.9207 -1.9014 -0.3275 -0.9135

JOB |

Energies

Energy Value Units
SCF Done: -670.951079759 Eh
Zero-point correction 0.259407 Eh
Thermal correction to Energy 0.273779 Eh
Thermal correction to Enthalpy 0.274723 Eh
Thermal correction to Gibbs Free Energy 0.219356 Eh
Sum of electronic and zero-point Energies -670.691673 Eh
Sum of electronic and thermal Energies -670.677300 Eh
Sum of electronic and thermal Enthalpies -670.676356 Eh
Sum of electronic and thermal Free Energies -670.731723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5087 -2.1099 -0.2157 9.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9208 -66.0286 -81.8878 2.9667 0.4143 -1.2319

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