GENERAL INFO

Title: 000272134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO
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: -631.063182370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2972 -3.5010 0.6124 3.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0068 -84.2519 -94.3190 -7.6548 0.8541 -1.3035

JOB |

Energies

Energy Value Units
SCF Done: -631.063214930 Eh
Zero-point correction 0.203137 Eh
Thermal correction to Energy 0.215325 Eh
Thermal correction to Enthalpy 0.216270 Eh
Thermal correction to Gibbs Free Energy 0.163202 Eh
Sum of electronic and zero-point Energies -630.860078 Eh
Sum of electronic and thermal Energies -630.847890 Eh
Sum of electronic and thermal Enthalpies -630.846945 Eh
Sum of electronic and thermal Free Energies -630.900013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2986 -3.5540 0.0234 3.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0093 -83.9398 -94.4722 -7.5910 0.0543 0.0850

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