GENERAL INFO

Title: 000182702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 5
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: -931.724381345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6609 -4.2998 -1.1898 5.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0386 -116.5103 -105.0835 9.5850 -3.0649 7.4723

JOB |

Energies

Energy Value Units
SCF Done: -931.724375491 Eh
Zero-point correction 0.216891 Eh
Thermal correction to Energy 0.234367 Eh
Thermal correction to Enthalpy 0.235311 Eh
Thermal correction to Gibbs Free Energy 0.168267 Eh
Sum of electronic and zero-point Energies -931.507485 Eh
Sum of electronic and thermal Energies -931.490008 Eh
Sum of electronic and thermal Enthalpies -931.489064 Eh
Sum of electronic and thermal Free Energies -931.556108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5928 -4.3111 1.2959 5.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1308 -116.2151 -104.3287 -10.2898 -1.5523 -6.1152

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