GENERAL INFO

Title: 000230424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2
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: -630.153725979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6641 -2.5391 -0.3179 2.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7543 -81.3361 -82.2869 14.1831 2.3386 -1.3034

JOB |

Energies

Energy Value Units
SCF Done: -630.153720803 Eh
Zero-point correction 0.195146 Eh
Thermal correction to Energy 0.207522 Eh
Thermal correction to Enthalpy 0.208466 Eh
Thermal correction to Gibbs Free Energy 0.155030 Eh
Sum of electronic and zero-point Energies -629.958574 Eh
Sum of electronic and thermal Energies -629.946199 Eh
Sum of electronic and thermal Enthalpies -629.945254 Eh
Sum of electronic and thermal Free Energies -629.998691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5323 -2.5762 0.2624 2.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1953 -82.9754 -82.1827 -13.7603 1.9701 1.2255

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