GENERAL INFO

Title: 000055485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -743.271368676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1611 -1.4517 0.0116 8.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7885 -87.7023 -92.8197 -4.8346 0.0228 -0.3023

JOB |

Energies

Energy Value Units
SCF Done: -743.271361412 Eh
Zero-point correction 0.207334 Eh
Thermal correction to Energy 0.220027 Eh
Thermal correction to Enthalpy 0.220972 Eh
Thermal correction to Gibbs Free Energy 0.167726 Eh
Sum of electronic and zero-point Energies -743.064027 Eh
Sum of electronic and thermal Energies -743.051334 Eh
Sum of electronic and thermal Enthalpies -743.050390 Eh
Sum of electronic and thermal Free Energies -743.103635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1520 1.5022 0.0223 8.2892

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3031 -87.7373 -92.8178 -4.9733 -0.0672 0.3128

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