GENERAL INFO

Title: 000271942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28N2O
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: -1190.66403947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9947 3.2610 -3.8312 5.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8856 -179.4091 -164.0678 4.7294 -3.9784 1.3277

JOB |

Energies

Energy Value Units
SCF Done: -1190.66393646 Eh
Zero-point correction 0.471126 Eh
Thermal correction to Energy 0.497953 Eh
Thermal correction to Enthalpy 0.498897 Eh
Thermal correction to Gibbs Free Energy 0.410049 Eh
Sum of electronic and zero-point Energies -1190.192811 Eh
Sum of electronic and thermal Energies -1190.165984 Eh
Sum of electronic and thermal Enthalpies -1190.165039 Eh
Sum of electronic and thermal Free Energies -1190.253888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9259 -4.6144 2.0380 5.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6141 -176.4892 -166.2285 -7.2543 2.4315 -5.1773

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