GENERAL INFO

Title: 000124596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 3
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: -1091.79498726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7332 1.5466 -2.3649 3.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0142 -136.7469 -153.3918 1.5281 -9.0158 -2.3523

JOB |

Energies

Energy Value Units
SCF Done: -1091.79496302 Eh
Zero-point correction 0.372524 Eh
Thermal correction to Energy 0.392794 Eh
Thermal correction to Enthalpy 0.393738 Eh
Thermal correction to Gibbs Free Energy 0.322006 Eh
Sum of electronic and zero-point Energies -1091.422439 Eh
Sum of electronic and thermal Energies -1091.402169 Eh
Sum of electronic and thermal Enthalpies -1091.401225 Eh
Sum of electronic and thermal Free Energies -1091.472957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8828 2.0331 1.8194 3.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0526 -137.2726 -153.3203 -3.6822 -7.7770 -3.4479

Report data Creative Commons License
This HTML file Creative Commons License