GENERAL INFO

Title: 000006852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 1
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: -877.909057381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2567 3.1269 -0.9880 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0867 -109.0150 -127.9341 -0.8764 -13.9099 1.2471

JOB |

Energies

Energy Value Units
SCF Done: -877.909041279 Eh
Zero-point correction 0.272760 Eh
Thermal correction to Energy 0.289253 Eh
Thermal correction to Enthalpy 0.290197 Eh
Thermal correction to Gibbs Free Energy 0.228094 Eh
Sum of electronic and zero-point Energies -877.636281 Eh
Sum of electronic and thermal Energies -877.619788 Eh
Sum of electronic and thermal Enthalpies -877.618844 Eh
Sum of electronic and thermal Free Energies -877.680947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2983 3.1445 -0.9189 3.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6866 -108.9781 -128.2110 -0.5417 -13.4337 1.4407

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