GENERAL INFO

Title: 000268952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164010
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: -707.197948582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2515 -3.8115 -0.0011 4.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6465 -105.4398 -95.9579 -8.4652 -0.0015 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -707.197949065 Eh
Zero-point correction 0.215955 Eh
Thermal correction to Energy 0.227805 Eh
Thermal correction to Enthalpy 0.228749 Eh
Thermal correction to Gibbs Free Energy 0.177514 Eh
Sum of electronic and zero-point Energies -706.981994 Eh
Sum of electronic and thermal Energies -706.970144 Eh
Sum of electronic and thermal Enthalpies -706.969200 Eh
Sum of electronic and thermal Free Energies -707.020435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2592 -3.8089 0.0001 4.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6584 -105.2951 -95.9578 8.4649 -0.0003 0.0005

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