GENERAL INFO

Title: 000258083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO2
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: -976.309447785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1117 0.1110 0.2522 1.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4660 -121.3967 -139.6744 9.2616 2.4591 3.8107

JOB |

Energies

Energy Value Units
SCF Done: -976.309472154 Eh
Zero-point correction 0.316478 Eh
Thermal correction to Energy 0.336004 Eh
Thermal correction to Enthalpy 0.336949 Eh
Thermal correction to Gibbs Free Energy 0.267474 Eh
Sum of electronic and zero-point Energies -975.992994 Eh
Sum of electronic and thermal Energies -975.973468 Eh
Sum of electronic and thermal Enthalpies -975.972524 Eh
Sum of electronic and thermal Free Energies -976.041998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1217 0.1359 0.1876 1.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6171 -120.9402 -140.4018 9.4929 -0.0091 0.0610

Report data Creative Commons License
This HTML file Creative Commons License