GENERAL INFO

Title: 000288957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183744
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: -1098.53720697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7914 -2.0494 -3.0385 3.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0061 -156.6201 -156.6947 7.2023 -2.4192 1.5763

JOB |

Energies

Energy Value Units
SCF Done: -1098.53707266 Eh
Zero-point correction 0.474400 Eh
Thermal correction to Energy 0.498190 Eh
Thermal correction to Enthalpy 0.499134 Eh
Thermal correction to Gibbs Free Energy 0.420708 Eh
Sum of electronic and zero-point Energies -1098.062672 Eh
Sum of electronic and thermal Energies -1098.038883 Eh
Sum of electronic and thermal Enthalpies -1098.037939 Eh
Sum of electronic and thermal Free Energies -1098.116365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4296 1.4374 3.1541 3.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2303 -160.6990 -156.9201 1.3874 0.0549 2.1533

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