GENERAL INFO

Title: 000297158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189196
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: -879.111209516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6583 3.3927 -0.1841 3.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3908 -124.7149 -125.3295 2.5358 7.9605 -1.1250

JOB |

Energies

Energy Value Units
SCF Done: -879.111226175 Eh
Zero-point correction 0.295301 Eh
Thermal correction to Energy 0.312558 Eh
Thermal correction to Enthalpy 0.313503 Eh
Thermal correction to Gibbs Free Energy 0.246808 Eh
Sum of electronic and zero-point Energies -878.815926 Eh
Sum of electronic and thermal Energies -878.798668 Eh
Sum of electronic and thermal Enthalpies -878.797724 Eh
Sum of electronic and thermal Free Energies -878.864418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5569 -3.4350 -0.2672 3.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1870 -124.2304 -125.5108 3.7512 -7.5847 0.8691

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