GENERAL INFO

Title: 000154334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -781.316716821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5788 -3.2325 3.5021 5.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7739 -93.3386 -103.6581 -2.0352 -12.3775 0.5924

JOB |

Energies

Energy Value Units
SCF Done: -781.316714214 Eh
Zero-point correction 0.209985 Eh
Thermal correction to Energy 0.223865 Eh
Thermal correction to Enthalpy 0.224809 Eh
Thermal correction to Gibbs Free Energy 0.169807 Eh
Sum of electronic and zero-point Energies -781.106730 Eh
Sum of electronic and thermal Energies -781.092849 Eh
Sum of electronic and thermal Enthalpies -781.091905 Eh
Sum of electronic and thermal Free Energies -781.146907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5149 3.1486 -3.6052 5.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7161 -93.2936 -104.6618 2.5490 11.3117 0.3238

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