GENERAL INFO

Title: 000252606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159076
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: -901.113434459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3809 0.0125 3.0172 3.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6536 -126.8424 -113.5626 -0.6494 2.3427 -0.1059

JOB |

Energies

Energy Value Units
SCF Done: -901.113392078 Eh
Zero-point correction 0.312056 Eh
Thermal correction to Energy 0.329402 Eh
Thermal correction to Enthalpy 0.330347 Eh
Thermal correction to Gibbs Free Energy 0.264165 Eh
Sum of electronic and zero-point Energies -900.801336 Eh
Sum of electronic and thermal Energies -900.783990 Eh
Sum of electronic and thermal Enthalpies -900.783046 Eh
Sum of electronic and thermal Free Energies -900.849227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3356 0.0256 -3.0229 3.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6787 -126.9031 -113.4058 -0.0753 2.2107 0.0977

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