GENERAL INFO

Title: 000029554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 1 O 1
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: -822.648659352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4653 3.8004 -0.0062 3.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9626 -105.0138 -122.5755 17.2054 -0.0268 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -822.648665872 Eh
Zero-point correction 0.256546 Eh
Thermal correction to Energy 0.271218 Eh
Thermal correction to Enthalpy 0.272162 Eh
Thermal correction to Gibbs Free Energy 0.214651 Eh
Sum of electronic and zero-point Energies -822.392120 Eh
Sum of electronic and thermal Energies -822.377448 Eh
Sum of electronic and thermal Enthalpies -822.376503 Eh
Sum of electronic and thermal Free Energies -822.434015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5057 3.7952 0.0068 3.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7368 -105.2542 -122.5757 -16.6217 -0.0330 -0.0004

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