GENERAL INFO

Title: 000266078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO
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: -707.220082814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1051 -2.0896 3.1823 3.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7836 -91.0586 -111.8520 0.3225 -0.6306 9.2399

JOB |

Energies

Energy Value Units
SCF Done: -707.220099654 Eh
Zero-point correction 0.214273 Eh
Thermal correction to Energy 0.227957 Eh
Thermal correction to Enthalpy 0.228901 Eh
Thermal correction to Gibbs Free Energy 0.173841 Eh
Sum of electronic and zero-point Energies -707.005827 Eh
Sum of electronic and thermal Energies -706.992143 Eh
Sum of electronic and thermal Enthalpies -706.991199 Eh
Sum of electronic and thermal Free Energies -707.046259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0151 -1.9350 -3.2805 3.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7662 -89.8583 -112.7877 -0.0274 -0.0415 -7.9187

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