GENERAL INFO

Title: 000262173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2
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: -784.722840232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5090 -3.1529 -0.3893 4.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2932 -93.0395 -107.7679 2.8928 -1.0339 5.2944

JOB |

Energies

Energy Value Units
SCF Done: -784.722826858 Eh
Zero-point correction 0.261623 Eh
Thermal correction to Energy 0.278288 Eh
Thermal correction to Enthalpy 0.279232 Eh
Thermal correction to Gibbs Free Energy 0.216096 Eh
Sum of electronic and zero-point Energies -784.461204 Eh
Sum of electronic and thermal Energies -784.444539 Eh
Sum of electronic and thermal Enthalpies -784.443595 Eh
Sum of electronic and thermal Free Energies -784.506731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7059 2.9446 -0.0316 4.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3072 -92.0176 -109.1467 -1.3907 -0.0568 3.0681

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