GENERAL INFO

Title: 000103586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1228.19884973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1243 4.1277 0.0514 4.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.4186 -117.9626 -174.9435 -1.7023 -0.3555 0.3491

JOB |

Energies

Energy Value Units
SCF Done: -1228.19885216 Eh
Zero-point correction 0.480836 Eh
Thermal correction to Energy 0.509930 Eh
Thermal correction to Enthalpy 0.510874 Eh
Thermal correction to Gibbs Free Energy 0.419752 Eh
Sum of electronic and zero-point Energies -1227.718016 Eh
Sum of electronic and thermal Energies -1227.688922 Eh
Sum of electronic and thermal Enthalpies -1227.687978 Eh
Sum of electronic and thermal Free Energies -1227.779100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -3.8459 0.0130 3.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3939 -118.4572 -174.9451 0.0030 -0.4808 -0.0165

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