GENERAL INFO

Title: 000291772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO3
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: -1051.40519030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8788 -5.2805 0.2296 7.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9661 -133.9151 -136.1108 -1.1854 1.2892 -0.4338

JOB |

Energies

Energy Value Units
SCF Done: -1051.40518819 Eh
Zero-point correction 0.318205 Eh
Thermal correction to Energy 0.339703 Eh
Thermal correction to Enthalpy 0.340647 Eh
Thermal correction to Gibbs Free Energy 0.265316 Eh
Sum of electronic and zero-point Energies -1051.086983 Eh
Sum of electronic and thermal Energies -1051.065485 Eh
Sum of electronic and thermal Enthalpies -1051.064541 Eh
Sum of electronic and thermal Free Energies -1051.139872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4180 4.7316 -0.0453 7.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3563 -135.1199 -136.1771 -0.5322 -1.0063 -0.3464

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