GENERAL INFO

Title: 000273786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO
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: -823.803709859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9184 -0.8448 -0.1507 4.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0322 -105.8690 -124.8415 -19.2682 -0.6145 1.0017

JOB |

Energies

Energy Value Units
SCF Done: -823.803709093 Eh
Zero-point correction 0.276853 Eh
Thermal correction to Energy 0.293133 Eh
Thermal correction to Enthalpy 0.294077 Eh
Thermal correction to Gibbs Free Energy 0.230698 Eh
Sum of electronic and zero-point Energies -823.526857 Eh
Sum of electronic and thermal Energies -823.510576 Eh
Sum of electronic and thermal Enthalpies -823.509632 Eh
Sum of electronic and thermal Free Energies -823.573011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9171 -0.8537 0.1480 4.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2569 -105.7828 -124.8647 19.0892 0.7332 -0.2401

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