GENERAL INFO

Title: 000202841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 32 N 2 O 1
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: -1154.99150318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7880 -0.4405 -1.5117 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2056 -159.9165 -161.0764 -1.8170 1.3204 -2.8592

JOB |

Energies

Energy Value Units
SCF Done: -1154.99137004 Eh
Zero-point correction 0.515327 Eh
Thermal correction to Energy 0.540429 Eh
Thermal correction to Enthalpy 0.541374 Eh
Thermal correction to Gibbs Free Energy 0.458861 Eh
Sum of electronic and zero-point Energies -1154.476043 Eh
Sum of electronic and thermal Energies -1154.450941 Eh
Sum of electronic and thermal Enthalpies -1154.449996 Eh
Sum of electronic and thermal Free Energies -1154.532509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8022 -0.4698 -1.4959 1.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6207 -157.5771 -163.5163 -2.0985 0.2649 0.5980

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