GENERAL INFO

Title: 000125949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 2
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: -1016.69036135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5893 2.1284 0.9209 2.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9777 -138.0362 -144.2037 3.3838 9.6422 -6.3277

JOB |

Energies

Energy Value Units
SCF Done: -1016.69034608 Eh
Zero-point correction 0.366620 Eh
Thermal correction to Energy 0.386630 Eh
Thermal correction to Enthalpy 0.387574 Eh
Thermal correction to Gibbs Free Energy 0.318242 Eh
Sum of electronic and zero-point Energies -1016.323726 Eh
Sum of electronic and thermal Energies -1016.303716 Eh
Sum of electronic and thermal Enthalpies -1016.302772 Eh
Sum of electronic and thermal Free Energies -1016.372104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5656 2.1041 -1.0138 2.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7370 -137.5596 -144.8933 -2.3285 9.3589 6.1717

Report data Creative Commons License
This HTML file Creative Commons License