GENERAL INFO

Title: 000270273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.228560435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2800 -5.9446 5.1492 8.5212

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0181 -123.6081 -119.6375 13.9199 -12.2327 13.0953

JOB |

Energies

Energy Value Units
SCF Done: -954.228551363 Eh
Zero-point correction 0.296455 Eh
Thermal correction to Energy 0.315809 Eh
Thermal correction to Enthalpy 0.316753 Eh
Thermal correction to Gibbs Free Energy 0.246578 Eh
Sum of electronic and zero-point Energies -953.932096 Eh
Sum of electronic and thermal Energies -953.912742 Eh
Sum of electronic and thermal Enthalpies -953.911798 Eh
Sum of electronic and thermal Free Energies -953.981973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7907 6.1645 -4.4982 8.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9131 -123.7064 -117.1729 -14.0754 11.7711 11.5159

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