GENERAL INFO

Title: 000275416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O2
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: -953.048883304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4252 -4.4081 -2.4065 5.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3883 -121.1563 -125.0053 13.0448 -6.2903 -4.5346

JOB |

Energies

Energy Value Units
SCF Done: -953.048858257 Eh
Zero-point correction 0.280537 Eh
Thermal correction to Energy 0.295764 Eh
Thermal correction to Enthalpy 0.296709 Eh
Thermal correction to Gibbs Free Energy 0.238979 Eh
Sum of electronic and zero-point Energies -952.768321 Eh
Sum of electronic and thermal Energies -952.753094 Eh
Sum of electronic and thermal Enthalpies -952.752150 Eh
Sum of electronic and thermal Free Energies -952.809880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3234 -4.3870 2.4601 5.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8668 -120.7569 -125.1364 -12.7820 -6.0157 4.6246

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