GENERAL INFO

Title: 000014167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62881
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: -898.952275091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8248 2.3823 -2.4208 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0136 -119.2143 -112.1088 -2.8103 1.2451 10.7171

JOB |

Energies

Energy Value Units
SCF Done: -898.952378982 Eh
Zero-point correction 0.282345 Eh
Thermal correction to Energy 0.299585 Eh
Thermal correction to Enthalpy 0.300529 Eh
Thermal correction to Gibbs Free Energy 0.234692 Eh
Sum of electronic and zero-point Energies -898.670034 Eh
Sum of electronic and thermal Energies -898.652794 Eh
Sum of electronic and thermal Enthalpies -898.651850 Eh
Sum of electronic and thermal Free Energies -898.717687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1562 -1.1863 -3.2842 3.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8696 -111.9754 -119.4567 -5.0501 -2.2641 -9.3166

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