GENERAL INFO

Title: 000213328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2
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: -898.947159506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0142 -1.0960 -1.4900 1.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1682 -111.3447 -117.6033 2.1849 -3.2398 4.4664

JOB |

Energies

Energy Value Units
SCF Done: -898.947121520 Eh
Zero-point correction 0.280140 Eh
Thermal correction to Energy 0.298152 Eh
Thermal correction to Enthalpy 0.299096 Eh
Thermal correction to Gibbs Free Energy 0.232786 Eh
Sum of electronic and zero-point Energies -898.666982 Eh
Sum of electronic and thermal Energies -898.648969 Eh
Sum of electronic and thermal Enthalpies -898.648025 Eh
Sum of electronic and thermal Free Energies -898.714335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1934 -1.1388 -1.4437 1.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6614 -110.8279 -116.5871 1.8813 -2.3656 3.6380

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