GENERAL INFO

Title: 000006839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3320
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: -630.191003964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5229 -0.8464 0.2518 1.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6885 -88.1169 -79.3632 -6.5064 -4.8501 -9.8586

JOB |

Energies

Energy Value Units
SCF Done: -630.190996007 Eh
Zero-point correction 0.196513 Eh
Thermal correction to Energy 0.208969 Eh
Thermal correction to Enthalpy 0.209913 Eh
Thermal correction to Gibbs Free Energy 0.154842 Eh
Sum of electronic and zero-point Energies -629.994483 Eh
Sum of electronic and thermal Energies -629.982027 Eh
Sum of electronic and thermal Enthalpies -629.981083 Eh
Sum of electronic and thermal Free Energies -630.036154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5364 -0.4748 -0.7148 1.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4221 -94.0259 -73.4101 8.1189 0.8645 -3.2339

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