GENERAL INFO

Title: 000148880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -747.711548296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1654 6.2340 -0.4276 6.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1326 -107.4136 -110.5109 -0.4703 -0.0483 -0.8845

JOB |

Energies

Energy Value Units
SCF Done: -747.711545323 Eh
Zero-point correction 0.267778 Eh
Thermal correction to Energy 0.282611 Eh
Thermal correction to Enthalpy 0.283555 Eh
Thermal correction to Gibbs Free Energy 0.225689 Eh
Sum of electronic and zero-point Energies -747.443767 Eh
Sum of electronic and thermal Energies -747.428934 Eh
Sum of electronic and thermal Enthalpies -747.427990 Eh
Sum of electronic and thermal Free Energies -747.485857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0646 6.2385 -0.3872 6.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1225 -108.8894 -110.5045 0.2014 0.0125 -0.9618

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