GENERAL INFO

Title: 000288813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO
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: -1097.33307188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7883 0.6185 0.8430 1.3095

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6882 -147.2558 -156.2904 -0.7871 -10.0747 3.5604

JOB |

Energies

Energy Value Units
SCF Done: -1097.33308356 Eh
Zero-point correction 0.451986 Eh
Thermal correction to Energy 0.475884 Eh
Thermal correction to Enthalpy 0.476828 Eh
Thermal correction to Gibbs Free Energy 0.396948 Eh
Sum of electronic and zero-point Energies -1096.881098 Eh
Sum of electronic and thermal Energies -1096.857199 Eh
Sum of electronic and thermal Enthalpies -1096.856255 Eh
Sum of electronic and thermal Free Energies -1096.936135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8239 -0.7186 -0.7207 1.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7243 -146.6586 -155.7405 2.0211 9.2402 2.4989

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