GENERAL INFO

Title: 000167936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -956.773974787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2252 0.8847 0.0488 5.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.9171 -105.5712 -136.3789 4.0025 0.3207 1.6086

JOB |

Energies

Energy Value Units
SCF Done: -956.773960842 Eh
Zero-point correction 0.340794 Eh
Thermal correction to Energy 0.360119 Eh
Thermal correction to Enthalpy 0.361064 Eh
Thermal correction to Gibbs Free Energy 0.293139 Eh
Sum of electronic and zero-point Energies -956.433167 Eh
Sum of electronic and thermal Energies -956.413841 Eh
Sum of electronic and thermal Enthalpies -956.412897 Eh
Sum of electronic and thermal Free Energies -956.480822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1766 0.8366 0.0757 4.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.0240 -105.7493 -136.1634 4.6388 0.8467 3.0200

Report data Creative Commons License
This HTML file Creative Commons License