GENERAL INFO

Title: 000104676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 3
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: -934.856984894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0287 2.6936 -2.8934 5.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9156 -110.9053 -121.5192 -5.5415 -4.1015 4.6614

JOB |

Energies

Energy Value Units
SCF Done: -934.856993974 Eh
Zero-point correction 0.257418 Eh
Thermal correction to Energy 0.274800 Eh
Thermal correction to Enthalpy 0.275744 Eh
Thermal correction to Gibbs Free Energy 0.211006 Eh
Sum of electronic and zero-point Energies -934.599576 Eh
Sum of electronic and thermal Energies -934.582194 Eh
Sum of electronic and thermal Enthalpies -934.581250 Eh
Sum of electronic and thermal Free Energies -934.645988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0083 -2.6356 2.9741 5.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5890 -110.7520 -121.5804 5.3501 4.2246 4.6712

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