GENERAL INFO

Title: 000256655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O
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: -879.080288840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1576 0.0009 0.3073 3.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8927 -114.2357 -109.2506 0.0029 1.2284 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -879.080306965 Eh
Zero-point correction 0.295910 Eh
Thermal correction to Energy 0.311972 Eh
Thermal correction to Enthalpy 0.312916 Eh
Thermal correction to Gibbs Free Energy 0.252433 Eh
Sum of electronic and zero-point Energies -878.784397 Eh
Sum of electronic and thermal Energies -878.768335 Eh
Sum of electronic and thermal Enthalpies -878.767391 Eh
Sum of electronic and thermal Free Energies -878.827874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1622 0.0014 -0.2550 3.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6826 -114.2357 -109.2884 -0.0043 1.5320 -0.0124

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