GENERAL INFO

Title: 000088484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
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: -596.672153255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5917 2.8711 2.3678 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0922 -87.9522 -86.2393 4.7387 -2.8316 -1.3284

JOB |

Energies

Energy Value Units
SCF Done: -596.672160246 Eh
Zero-point correction 0.264528 Eh
Thermal correction to Energy 0.279139 Eh
Thermal correction to Enthalpy 0.280084 Eh
Thermal correction to Gibbs Free Energy 0.220261 Eh
Sum of electronic and zero-point Energies -596.407632 Eh
Sum of electronic and thermal Energies -596.393021 Eh
Sum of electronic and thermal Enthalpies -596.392077 Eh
Sum of electronic and thermal Free Energies -596.451899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6486 2.8476 2.3813 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6361 -87.7870 -86.3327 5.6984 -2.3506 -1.5405

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