GENERAL INFO

Title: 000268887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2
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: -746.765171631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9861 -0.4192 -0.8210 3.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3044 -103.1526 -102.2783 2.9968 3.3871 -5.3732

JOB |

Energies

Energy Value Units
SCF Done: -746.765193128 Eh
Zero-point correction 0.261373 Eh
Thermal correction to Energy 0.275435 Eh
Thermal correction to Enthalpy 0.276379 Eh
Thermal correction to Gibbs Free Energy 0.220411 Eh
Sum of electronic and zero-point Energies -746.503820 Eh
Sum of electronic and thermal Energies -746.489758 Eh
Sum of electronic and thermal Enthalpies -746.488814 Eh
Sum of electronic and thermal Free Energies -746.544783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9456 0.5500 0.8872 3.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6734 -103.5092 -102.0691 -1.6920 -2.8258 -5.2772

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