GENERAL INFO

Title: 000236258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H29NO
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: -1098.50821364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1204 -2.4953 0.6910 2.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0899 -152.5487 -149.9804 1.4665 1.4517 0.3409

JOB |

Energies

Energy Value Units
SCF Done: -1098.50816321 Eh
Zero-point correction 0.471296 Eh
Thermal correction to Energy 0.496492 Eh
Thermal correction to Enthalpy 0.497436 Eh
Thermal correction to Gibbs Free Energy 0.415192 Eh
Sum of electronic and zero-point Energies -1098.036867 Eh
Sum of electronic and thermal Energies -1098.011672 Eh
Sum of electronic and thermal Enthalpies -1098.010728 Eh
Sum of electronic and thermal Free Energies -1098.092971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3417 -2.5673 0.1014 2.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2483 -152.9508 -150.0064 0.7641 1.8983 -0.1717

Report data Creative Commons License
This HTML file Creative Commons License