GENERAL INFO

Title: 000288432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO
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: -901.067432722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7005 -2.6232 -1.7886 3.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6642 -121.6109 -125.2601 -5.2779 -4.7069 1.4618

JOB |

Energies

Energy Value Units
SCF Done: -901.067465652 Eh
Zero-point correction 0.309809 Eh
Thermal correction to Energy 0.328468 Eh
Thermal correction to Enthalpy 0.329412 Eh
Thermal correction to Gibbs Free Energy 0.261212 Eh
Sum of electronic and zero-point Energies -900.757657 Eh
Sum of electronic and thermal Energies -900.738998 Eh
Sum of electronic and thermal Enthalpies -900.738053 Eh
Sum of electronic and thermal Free Energies -900.806254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3009 2.9531 -1.3268 3.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6051 -119.5836 -125.5734 -7.2172 3.7296 -1.2896

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