GENERAL INFO

Title: 000154184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 1
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: -631.088804031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9418 -0.5959 1.8311 2.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6856 -79.9936 -91.2948 -6.6962 -9.1202 -1.9589

JOB |

Energies

Energy Value Units
SCF Done: -631.088815320 Eh
Zero-point correction 0.205300 Eh
Thermal correction to Energy 0.216265 Eh
Thermal correction to Enthalpy 0.217209 Eh
Thermal correction to Gibbs Free Energy 0.168490 Eh
Sum of electronic and zero-point Energies -630.883515 Eh
Sum of electronic and thermal Energies -630.872550 Eh
Sum of electronic and thermal Enthalpies -630.871606 Eh
Sum of electronic and thermal Free Energies -630.920325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9531 0.5698 -1.8276 2.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1526 -80.1912 -91.2924 6.6881 8.9781 -2.1281

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