GENERAL INFO

Title: 000268031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2
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: -745.541433755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5502 -4.0428 5.2147 8.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1519 -98.6768 -104.3646 8.0686 -14.4950 1.9860

JOB |

Energies

Energy Value Units
SCF Done: -745.541475785 Eh
Zero-point correction 0.235566 Eh
Thermal correction to Energy 0.250552 Eh
Thermal correction to Enthalpy 0.251496 Eh
Thermal correction to Gibbs Free Energy 0.190983 Eh
Sum of electronic and zero-point Energies -745.305910 Eh
Sum of electronic and thermal Energies -745.290924 Eh
Sum of electronic and thermal Enthalpies -745.289980 Eh
Sum of electronic and thermal Free Energies -745.350492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2412 6.6164 1.7583 8.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2036 -103.6309 -99.3954 14.0169 7.4063 -2.2050

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