GENERAL INFO

Title: 000158199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97177
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: -934.792571711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1779 1.0675 2.1396 2.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2684 -114.8082 -130.3246 9.9285 -9.9644 6.9215

JOB |

Energies

Energy Value Units
SCF Done: -934.792566954 Eh
Zero-point correction 0.258429 Eh
Thermal correction to Energy 0.274515 Eh
Thermal correction to Enthalpy 0.275459 Eh
Thermal correction to Gibbs Free Energy 0.215168 Eh
Sum of electronic and zero-point Energies -934.534138 Eh
Sum of electronic and thermal Energies -934.518052 Eh
Sum of electronic and thermal Enthalpies -934.517108 Eh
Sum of electronic and thermal Free Energies -934.577399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1746 -1.0233 -2.1612 2.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2523 -115.2079 -130.0281 -10.2298 9.4075 7.2332

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