GENERAL INFO

Title: 000293685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO2
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: -1017.87930134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4373 0.3485 -0.3736 2.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1007 -135.7498 -136.5476 -7.2496 3.0237 -0.0442

JOB |

Energies

Energy Value Units
SCF Done: -1017.87928960 Eh
Zero-point correction 0.387281 Eh
Thermal correction to Energy 0.408084 Eh
Thermal correction to Enthalpy 0.409029 Eh
Thermal correction to Gibbs Free Energy 0.337587 Eh
Sum of electronic and zero-point Energies -1017.492009 Eh
Sum of electronic and thermal Energies -1017.471205 Eh
Sum of electronic and thermal Enthalpies -1017.470261 Eh
Sum of electronic and thermal Free Energies -1017.541702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4242 -0.4105 -0.3970 2.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2578 -136.2661 -136.5054 -6.8119 -3.5254 -0.0088

Report data Creative Commons License
This HTML file Creative Commons License