GENERAL INFO

Title: 000031998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 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: -879.071054797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4824 1.6589 -0.5926 2.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4062 -107.6597 -127.1487 1.4389 1.8924 -2.2470

JOB |

Energies

Energy Value Units
SCF Done: -879.071076380 Eh
Zero-point correction 0.293610 Eh
Thermal correction to Energy 0.311319 Eh
Thermal correction to Enthalpy 0.312263 Eh
Thermal correction to Gibbs Free Energy 0.247413 Eh
Sum of electronic and zero-point Energies -878.777466 Eh
Sum of electronic and thermal Energies -878.759757 Eh
Sum of electronic and thermal Enthalpies -878.758813 Eh
Sum of electronic and thermal Free Energies -878.823663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5968 -1.6371 0.2638 2.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1612 -107.4300 -127.4479 -1.0303 -1.4976 1.2442

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