GENERAL INFO

Title: 000274648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169728
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: -901.123950184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3927 1.6777 0.0004 3.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4333 -109.3276 -119.8372 11.2857 -0.0070 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -901.123948118 Eh
Zero-point correction 0.310047 Eh
Thermal correction to Energy 0.326675 Eh
Thermal correction to Enthalpy 0.327619 Eh
Thermal correction to Gibbs Free Energy 0.264391 Eh
Sum of electronic and zero-point Energies -900.813901 Eh
Sum of electronic and thermal Energies -900.797273 Eh
Sum of electronic and thermal Enthalpies -900.796329 Eh
Sum of electronic and thermal Free Energies -900.859557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4000 1.6628 0.0004 3.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0625 -109.7301 -119.8371 11.1311 -0.0067 -0.0016

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