GENERAL INFO

Title: 000293474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190542
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: -631.113513788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8399 1.1019 0.1634 1.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6343 -80.5268 -90.8869 7.7279 0.6724 1.8416

JOB |

Energies

Energy Value Units
SCF Done: -631.113481589 Eh
Zero-point correction 0.205254 Eh
Thermal correction to Energy 0.216878 Eh
Thermal correction to Enthalpy 0.217823 Eh
Thermal correction to Gibbs Free Energy 0.166169 Eh
Sum of electronic and zero-point Energies -630.908228 Eh
Sum of electronic and thermal Energies -630.896603 Eh
Sum of electronic and thermal Enthalpies -630.895659 Eh
Sum of electronic and thermal Free Energies -630.947313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8320 -1.1198 0.0130 1.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8979 -80.2072 -91.2234 -7.6745 0.0568 0.1106

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