GENERAL INFO

Title: 000264987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H25NO
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: -1134.20354957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0215 2.1045 0.0195 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6699 -151.3339 -156.6400 -1.8560 4.9031 -8.1571

JOB |

Energies

Energy Value Units
SCF Done: -1134.20357631 Eh
Zero-point correction 0.435031 Eh
Thermal correction to Energy 0.458900 Eh
Thermal correction to Enthalpy 0.459844 Eh
Thermal correction to Gibbs Free Energy 0.381475 Eh
Sum of electronic and zero-point Energies -1133.768545 Eh
Sum of electronic and thermal Energies -1133.744676 Eh
Sum of electronic and thermal Enthalpies -1133.743732 Eh
Sum of electronic and thermal Free Energies -1133.822102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1040 1.9421 -0.3854 3.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4195 -147.2849 -160.0368 2.8578 4.1579 5.0565

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