GENERAL INFO

Title: 000288950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO
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: -943.905095376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3617 -1.5111 -1.4518 3.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9230 -143.2906 -134.4947 1.1126 0.5090 -2.2996

JOB |

Energies

Energy Value Units
SCF Done: -943.904993534 Eh
Zero-point correction 0.402359 Eh
Thermal correction to Energy 0.424059 Eh
Thermal correction to Enthalpy 0.425003 Eh
Thermal correction to Gibbs Free Energy 0.350705 Eh
Sum of electronic and zero-point Energies -943.502634 Eh
Sum of electronic and thermal Energies -943.480934 Eh
Sum of electronic and thermal Enthalpies -943.479990 Eh
Sum of electronic and thermal Free Energies -943.554289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3314 -2.0832 0.4380 3.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7356 -143.2018 -134.6634 -0.2464 0.0056 -2.8377

Report data Creative Commons License
This HTML file Creative Commons License