GENERAL INFO

Title: 000018662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -705.217411761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9083 0.7616 -0.5506 1.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0916 -75.0892 -92.7322 4.7468 -4.9842 -5.5011

JOB |

Energies

Energy Value Units
SCF Done: -705.217421064 Eh
Zero-point correction 0.196006 Eh
Thermal correction to Energy 0.211140 Eh
Thermal correction to Enthalpy 0.212085 Eh
Thermal correction to Gibbs Free Energy 0.152149 Eh
Sum of electronic and zero-point Energies -705.021415 Eh
Sum of electronic and thermal Energies -705.006281 Eh
Sum of electronic and thermal Enthalpies -705.005336 Eh
Sum of electronic and thermal Free Energies -705.065272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9078 -0.7664 -0.5449 1.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3419 -75.0386 -92.7824 4.5119 5.5059 4.9137

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