GENERAL INFO

Title: 000265849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.596664357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8832 -4.9759 0.0024 6.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8986 -108.5899 -109.7119 -10.6759 -0.0315 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -783.596664063 Eh
Zero-point correction 0.242155 Eh
Thermal correction to Energy 0.257325 Eh
Thermal correction to Enthalpy 0.258270 Eh
Thermal correction to Gibbs Free Energy 0.199723 Eh
Sum of electronic and zero-point Energies -783.354509 Eh
Sum of electronic and thermal Energies -783.339339 Eh
Sum of electronic and thermal Enthalpies -783.338395 Eh
Sum of electronic and thermal Free Energies -783.396941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8863 -4.9728 0.0062 6.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4079 -108.4285 -109.7119 -11.3882 -0.0138 0.0054

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