GENERAL INFO

Title: 000116193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93613
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: -934.864808972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0220 2.6817 0.8101 2.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3867 -119.4671 -127.5087 1.1906 0.1324 -6.5402

JOB |

Energies

Energy Value Units
SCF Done: -934.864796171 Eh
Zero-point correction 0.260049 Eh
Thermal correction to Energy 0.276051 Eh
Thermal correction to Enthalpy 0.276995 Eh
Thermal correction to Gibbs Free Energy 0.216413 Eh
Sum of electronic and zero-point Energies -934.604747 Eh
Sum of electronic and thermal Energies -934.588745 Eh
Sum of electronic and thermal Enthalpies -934.587801 Eh
Sum of electronic and thermal Free Energies -934.648383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -2.6917 0.7764 2.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3735 -119.5691 -127.3983 1.0978 -0.0307 6.7268

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