GENERAL INFO

Title: 000161899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101462
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: -898.940583105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0834 -1.8127 -0.3535 2.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8712 -95.3709 -126.7667 4.8792 0.5989 0.4758

JOB |

Energies

Energy Value Units
SCF Done: -898.940595669 Eh
Zero-point correction 0.284562 Eh
Thermal correction to Energy 0.299950 Eh
Thermal correction to Enthalpy 0.300894 Eh
Thermal correction to Gibbs Free Energy 0.242626 Eh
Sum of electronic and zero-point Energies -898.656034 Eh
Sum of electronic and thermal Energies -898.640646 Eh
Sum of electronic and thermal Enthalpies -898.639702 Eh
Sum of electronic and thermal Free Energies -898.697969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1959 -1.6765 0.3477 2.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4162 -116.1493 -126.7713 0.4644 -0.6145 -0.4145

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