GENERAL INFO

Title: 000287652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184692
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: -707.208660565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2288 3.3643 -0.4837 4.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2840 -87.2653 -102.6076 -13.7579 2.0828 1.1721

JOB |

Energies

Energy Value Units
SCF Done: -707.208659212 Eh
Zero-point correction 0.217415 Eh
Thermal correction to Energy 0.229504 Eh
Thermal correction to Enthalpy 0.230448 Eh
Thermal correction to Gibbs Free Energy 0.179105 Eh
Sum of electronic and zero-point Energies -706.991244 Eh
Sum of electronic and thermal Energies -706.979156 Eh
Sum of electronic and thermal Enthalpies -706.978211 Eh
Sum of electronic and thermal Free Energies -707.029554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2134 3.3798 0.4780 4.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9566 -87.6352 -102.5956 13.8283 2.0745 -1.1360

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