GENERAL INFO

Title: 000182073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105760
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: -630.172374208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0941 0.7113 -0.1935 3.1807

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4117 -58.5825 -85.1198 -3.4252 0.8578 2.6046

JOB |

Energies

Energy Value Units
SCF Done: -630.172457890 Eh
Zero-point correction 0.197152 Eh
Thermal correction to Energy 0.209168 Eh
Thermal correction to Enthalpy 0.210112 Eh
Thermal correction to Gibbs Free Energy 0.159499 Eh
Sum of electronic and zero-point Energies -629.975306 Eh
Sum of electronic and thermal Energies -629.963290 Eh
Sum of electronic and thermal Enthalpies -629.962346 Eh
Sum of electronic and thermal Free Energies -630.012958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4975 -3.1412 0.0068 3.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6817 -90.5590 -85.2331 -9.3447 0.0055 0.0196

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