GENERAL INFO

Title: 000070839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -780.134384564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9494 -2.1676 0.0016 6.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4945 -101.8008 -94.4167 11.5110 -0.0292 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -780.134386595 Eh
Zero-point correction 0.188294 Eh
Thermal correction to Energy 0.201318 Eh
Thermal correction to Enthalpy 0.202262 Eh
Thermal correction to Gibbs Free Energy 0.146954 Eh
Sum of electronic and zero-point Energies -779.946093 Eh
Sum of electronic and thermal Energies -779.933068 Eh
Sum of electronic and thermal Enthalpies -779.932124 Eh
Sum of electronic and thermal Free Energies -779.987432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9342 -2.2090 -0.0113 6.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8345 -101.6875 -94.4172 11.5316 0.0327 -0.0531

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