GENERAL INFO

Title: 000236085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136698
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: -670.600896799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4580 1.5928 2.2971 3.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3335 -90.1631 -88.5819 6.9551 2.4552 -6.0872

JOB |

Energies

Energy Value Units
SCF Done: -670.600924409 Eh
Zero-point correction 0.247772 Eh
Thermal correction to Energy 0.261668 Eh
Thermal correction to Enthalpy 0.262612 Eh
Thermal correction to Gibbs Free Energy 0.205680 Eh
Sum of electronic and zero-point Energies -670.353152 Eh
Sum of electronic and thermal Energies -670.339256 Eh
Sum of electronic and thermal Enthalpies -670.338312 Eh
Sum of electronic and thermal Free Energies -670.395245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3667 -2.6677 0.9768 3.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5507 -90.4971 -88.9251 -4.0769 6.3397 6.1576

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