GENERAL INFO

Title: 000143832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 2
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: -630.134920401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7711 -0.0014 2.0420 2.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4296 -78.6270 -84.5014 -0.0019 3.3634 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -630.134919463 Eh
Zero-point correction 0.193655 Eh
Thermal correction to Energy 0.206072 Eh
Thermal correction to Enthalpy 0.207016 Eh
Thermal correction to Gibbs Free Energy 0.153464 Eh
Sum of electronic and zero-point Energies -629.941264 Eh
Sum of electronic and thermal Energies -629.928848 Eh
Sum of electronic and thermal Enthalpies -629.927904 Eh
Sum of electronic and thermal Free Energies -629.981456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7603 0.0018 -2.0461 2.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2518 -78.6269 -84.4176 0.0022 -3.0692 0.0038

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