GENERAL INFO

Title: 000178228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 2
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: -898.883739795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6267 4.9740 -0.0582 6.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1659 -122.1223 -128.2161 -12.9183 -1.9124 1.2066

JOB |

Energies

Energy Value Units
SCF Done: -898.883671480 Eh
Zero-point correction 0.283659 Eh
Thermal correction to Energy 0.299881 Eh
Thermal correction to Enthalpy 0.300826 Eh
Thermal correction to Gibbs Free Energy 0.240023 Eh
Sum of electronic and zero-point Energies -898.600012 Eh
Sum of electronic and thermal Energies -898.583790 Eh
Sum of electronic and thermal Enthalpies -898.582846 Eh
Sum of electronic and thermal Free Energies -898.643648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8528 -4.8010 0.0303 6.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9626 -120.6527 -128.1823 13.8683 2.0413 1.3791

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