GENERAL INFO

Title: 000237987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143997
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: -859.706355481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2919 -2.8567 3.0891 5.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9918 -110.1899 -113.5031 -20.0958 1.2578 10.1717

JOB |

Energies

Energy Value Units
SCF Done: -859.706353340 Eh
Zero-point correction 0.254385 Eh
Thermal correction to Energy 0.270250 Eh
Thermal correction to Enthalpy 0.271194 Eh
Thermal correction to Gibbs Free Energy 0.209994 Eh
Sum of electronic and zero-point Energies -859.451969 Eh
Sum of electronic and thermal Energies -859.436104 Eh
Sum of electronic and thermal Enthalpies -859.435160 Eh
Sum of electronic and thermal Free Energies -859.496359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1879 -2.8405 3.2105 5.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7839 -110.9890 -115.0471 -20.0701 2.2264 9.6861

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