GENERAL INFO

Title: 000282363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191306
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: -631.070777388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6968 -2.2128 0.4573 2.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8048 -83.9779 -88.8909 -12.3483 1.3426 -0.2095

JOB |

Energies

Energy Value Units
SCF Done: -631.070785142 Eh
Zero-point correction 0.205646 Eh
Thermal correction to Energy 0.216761 Eh
Thermal correction to Enthalpy 0.217705 Eh
Thermal correction to Gibbs Free Energy 0.168901 Eh
Sum of electronic and zero-point Energies -630.865140 Eh
Sum of electronic and thermal Energies -630.854024 Eh
Sum of electronic and thermal Enthalpies -630.853080 Eh
Sum of electronic and thermal Free Energies -630.901885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6745 -2.2398 0.4047 2.8257

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3621 -84.2450 -88.8885 -12.2591 1.0625 -0.1356

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