GENERAL INFO

Title: 000107900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84703
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: -898.946507107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8685 2.2293 0.3508 3.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5177 -97.8560 -133.5750 6.8349 5.1669 -2.3394

JOB |

Energies

Energy Value Units
SCF Done: -898.946496515 Eh
Zero-point correction 0.282768 Eh
Thermal correction to Energy 0.300231 Eh
Thermal correction to Enthalpy 0.301176 Eh
Thermal correction to Gibbs Free Energy 0.237952 Eh
Sum of electronic and zero-point Energies -898.663728 Eh
Sum of electronic and thermal Energies -898.646265 Eh
Sum of electronic and thermal Enthalpies -898.645321 Eh
Sum of electronic and thermal Free Energies -898.708544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9056 2.1836 0.3310 3.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7276 -98.2812 -133.4161 7.2668 5.1983 -3.0215

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