GENERAL INFO

Title: 000074418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42171
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: -822.673124285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4005 3.6519 0.0095 3.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7698 -103.0609 -122.4953 -18.4218 -0.0412 -0.0129

JOB |

Energies

Energy Value Units
SCF Done: -822.673132577 Eh
Zero-point correction 0.257525 Eh
Thermal correction to Energy 0.271875 Eh
Thermal correction to Enthalpy 0.272819 Eh
Thermal correction to Gibbs Free Energy 0.216182 Eh
Sum of electronic and zero-point Energies -822.415608 Eh
Sum of electronic and thermal Energies -822.401258 Eh
Sum of electronic and thermal Enthalpies -822.400313 Eh
Sum of electronic and thermal Free Energies -822.456950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4384 3.6475 0.0100 3.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5184 -103.4065 -122.4951 -17.7916 -0.0491 -0.0042

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