GENERAL INFO

Title: 000055180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -861.869175389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0971 0.3887 -0.0915 0.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7159 -103.9994 -128.7678 -13.1273 0.3774 -0.2579

JOB |

Energies

Energy Value Units
SCF Done: -861.869141079 Eh
Zero-point correction 0.283581 Eh
Thermal correction to Energy 0.299565 Eh
Thermal correction to Enthalpy 0.300510 Eh
Thermal correction to Gibbs Free Energy 0.240485 Eh
Sum of electronic and zero-point Energies -861.585560 Eh
Sum of electronic and thermal Energies -861.569576 Eh
Sum of electronic and thermal Enthalpies -861.568632 Eh
Sum of electronic and thermal Free Energies -861.628656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1123 0.3844 0.0918 0.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6844 -105.0117 -128.7670 12.7917 0.4176 0.2620

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