GENERAL INFO

Title: 000297944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188777
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: -707.263227939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0665 -2.7132 0.3330 3.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3210 -69.4025 -104.7073 7.3808 -1.2134 -5.8567

JOB |

Energies

Energy Value Units
SCF Done: -707.263230973 Eh
Zero-point correction 0.216751 Eh
Thermal correction to Energy 0.229907 Eh
Thermal correction to Enthalpy 0.230851 Eh
Thermal correction to Gibbs Free Energy 0.176690 Eh
Sum of electronic and zero-point Energies -707.046480 Eh
Sum of electronic and thermal Energies -707.033324 Eh
Sum of electronic and thermal Enthalpies -707.032380 Eh
Sum of electronic and thermal Free Energies -707.086541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1789 -3.2177 0.0033 3.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8141 -74.3152 -105.6424 12.8040 -0.0213 -0.0010

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