GENERAL INFO

Title: 000026747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1172.50069972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6223 -3.0108 1.1632 4.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3038 -157.1026 -156.7914 3.3535 2.1429 8.9717

JOB |

Energies

Energy Value Units
SCF Done: -1172.50059902 Eh
Zero-point correction 0.454714 Eh
Thermal correction to Energy 0.480901 Eh
Thermal correction to Enthalpy 0.481846 Eh
Thermal correction to Gibbs Free Energy 0.394522 Eh
Sum of electronic and zero-point Energies -1172.045885 Eh
Sum of electronic and thermal Energies -1172.019698 Eh
Sum of electronic and thermal Enthalpies -1172.018753 Eh
Sum of electronic and thermal Free Energies -1172.106077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8477 2.0789 -2.2062 4.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9835 -152.9630 -162.2048 -5.0175 -1.5535 6.7045

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