GENERAL INFO

Title: 000118367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 2
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: -952.946428764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0374 -0.8134 -4.7653 5.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3889 -113.0051 -135.0427 0.8947 -2.6512 -5.7248

JOB |

Energies

Energy Value Units
SCF Done: -952.946338968 Eh
Zero-point correction 0.272072 Eh
Thermal correction to Energy 0.291231 Eh
Thermal correction to Enthalpy 0.292175 Eh
Thermal correction to Gibbs Free Energy 0.220530 Eh
Sum of electronic and zero-point Energies -952.674267 Eh
Sum of electronic and thermal Energies -952.655108 Eh
Sum of electronic and thermal Enthalpies -952.654164 Eh
Sum of electronic and thermal Free Energies -952.725809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5134 -0.6155 -4.9851 5.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1109 -112.0235 -135.5266 -0.8619 -5.7773 -1.9924

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