GENERAL INFO

Title: 000187442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111607
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: -705.314290889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2485 -3.6481 -2.0227 4.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2930 -80.8255 -91.2709 8.3774 4.1296 1.5248

JOB |

Energies

Energy Value Units
SCF Done: -705.314293248 Eh
Zero-point correction 0.198555 Eh
Thermal correction to Energy 0.212962 Eh
Thermal correction to Enthalpy 0.213907 Eh
Thermal correction to Gibbs Free Energy 0.154150 Eh
Sum of electronic and zero-point Energies -705.115738 Eh
Sum of electronic and thermal Energies -705.101331 Eh
Sum of electronic and thermal Enthalpies -705.100387 Eh
Sum of electronic and thermal Free Energies -705.160143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9952 -4.2678 -0.5097 4.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6844 -82.8966 -90.8109 9.4673 0.5244 -1.8716

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