GENERAL INFO

Title: 000231694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H33NO
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: -1100.89088369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7530 -0.8252 1.7416 2.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3795 -156.7166 -165.7260 -3.1616 2.3003 -0.2695

JOB |

Energies

Energy Value Units
SCF Done: -1100.89084539 Eh
Zero-point correction 0.518074 Eh
Thermal correction to Energy 0.544553 Eh
Thermal correction to Enthalpy 0.545498 Eh
Thermal correction to Gibbs Free Energy 0.460888 Eh
Sum of electronic and zero-point Energies -1100.372771 Eh
Sum of electronic and thermal Energies -1100.346292 Eh
Sum of electronic and thermal Enthalpies -1100.345348 Eh
Sum of electronic and thermal Free Energies -1100.429958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8871 -0.0426 -1.8680 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5028 -158.4801 -164.8548 1.9082 2.9353 2.9769

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