GENERAL INFO

Title: 000083311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55483
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: -630.147911920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9203 0.0510 0.2845 3.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5654 -81.3964 -81.6447 -10.4010 -3.2733 1.2942

JOB |

Energies

Energy Value Units
SCF Done: -630.147910590 Eh
Zero-point correction 0.193525 Eh
Thermal correction to Energy 0.206428 Eh
Thermal correction to Enthalpy 0.207372 Eh
Thermal correction to Gibbs Free Energy 0.152543 Eh
Sum of electronic and zero-point Energies -629.954386 Eh
Sum of electronic and thermal Energies -629.941482 Eh
Sum of electronic and thermal Enthalpies -629.940538 Eh
Sum of electronic and thermal Free Energies -629.995367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9095 0.4022 0.0501 3.9305

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9666 -79.2690 -82.4456 9.7099 -0.2768 -0.0561

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