GENERAL INFO

Title: 000232674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3
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: -858.715992348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2924 -0.8466 -0.3373 3.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7984 -113.3477 -108.2890 1.0610 2.0259 8.7958

JOB |

Energies

Energy Value Units
SCF Done: -858.715981587 Eh
Zero-point correction 0.247183 Eh
Thermal correction to Energy 0.261887 Eh
Thermal correction to Enthalpy 0.262831 Eh
Thermal correction to Gibbs Free Energy 0.204880 Eh
Sum of electronic and zero-point Energies -858.468799 Eh
Sum of electronic and thermal Energies -858.454094 Eh
Sum of electronic and thermal Enthalpies -858.453150 Eh
Sum of electronic and thermal Free Energies -858.511102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2778 -0.9143 -0.3027 3.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8160 -112.5406 -109.0892 1.2184 1.8397 9.0154

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