GENERAL INFO

Title: 000099458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 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: -1175.05968713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9429 -0.9893 -1.2187 1.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2325 -155.2445 -165.3667 11.6859 8.8232 -2.9061

JOB |

Energies

Energy Value Units
SCF Done: -1175.05970849 Eh
Zero-point correction 0.513618 Eh
Thermal correction to Energy 0.541018 Eh
Thermal correction to Enthalpy 0.541963 Eh
Thermal correction to Gibbs Free Energy 0.455336 Eh
Sum of electronic and zero-point Energies -1174.546090 Eh
Sum of electronic and thermal Energies -1174.518690 Eh
Sum of electronic and thermal Enthalpies -1174.517746 Eh
Sum of electronic and thermal Free Energies -1174.604372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 -0.9788 1.2459 1.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8383 -155.2360 -165.8180 -11.5539 8.8261 3.1327

Report data Creative Commons License
This HTML file Creative Commons License