GENERAL INFO

Title: 000055871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36888
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: -898.937883048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1376 -5.6636 1.7669 7.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5403 -119.9059 -124.5357 -13.2081 6.2821 4.6398

JOB |

Energies

Energy Value Units
SCF Done: -898.937882439 Eh
Zero-point correction 0.281389 Eh
Thermal correction to Energy 0.298351 Eh
Thermal correction to Enthalpy 0.299295 Eh
Thermal correction to Gibbs Free Energy 0.236321 Eh
Sum of electronic and zero-point Energies -898.656493 Eh
Sum of electronic and thermal Energies -898.639531 Eh
Sum of electronic and thermal Enthalpies -898.638587 Eh
Sum of electronic and thermal Free Energies -898.701561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5234 5.3366 1.8387 7.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8678 -117.5400 -124.7667 -13.6240 -5.9457 -4.4744

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