GENERAL INFO

Title: 000219324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO2
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: -859.725257749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9841 5.0507 0.8889 5.4987

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9787 -103.0630 -123.8580 10.3453 -0.4053 2.6055

JOB |

Energies

Energy Value Units
SCF Done: -859.725300423 Eh
Zero-point correction 0.255067 Eh
Thermal correction to Energy 0.270837 Eh
Thermal correction to Enthalpy 0.271781 Eh
Thermal correction to Gibbs Free Energy 0.210918 Eh
Sum of electronic and zero-point Energies -859.470234 Eh
Sum of electronic and thermal Energies -859.454463 Eh
Sum of electronic and thermal Enthalpies -859.453519 Eh
Sum of electronic and thermal Free Energies -859.514383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8756 -5.1679 -0.1123 5.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4172 -102.4187 -124.2392 -10.1933 -0.0959 0.0164

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