GENERAL INFO

Title: 000233810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO2
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: -592.113967801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5671 0.8355 0.8835 1.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7269 -72.5031 -74.7961 -1.0363 -6.0690 -2.7909

JOB |

Energies

Energy Value Units
SCF Done: -592.113997223 Eh
Zero-point correction 0.190990 Eh
Thermal correction to Energy 0.202467 Eh
Thermal correction to Enthalpy 0.203411 Eh
Thermal correction to Gibbs Free Energy 0.153371 Eh
Sum of electronic and zero-point Energies -591.923007 Eh
Sum of electronic and thermal Energies -591.911530 Eh
Sum of electronic and thermal Enthalpies -591.910586 Eh
Sum of electronic and thermal Free Energies -591.960626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7614 0.4560 -0.7908 1.9839

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7365 -71.7304 -73.8706 -0.2672 -6.0678 1.3839

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