GENERAL INFO

Title: 000039645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1075.31972258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5422 4.1858 0.2473 4.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8256 -168.5483 -140.9154 -4.2336 0.9010 -2.4908

JOB |

Energies

Energy Value Units
SCF Done: -1075.31970781 Eh
Zero-point correction 0.432667 Eh
Thermal correction to Energy 0.456550 Eh
Thermal correction to Enthalpy 0.457494 Eh
Thermal correction to Gibbs Free Energy 0.376404 Eh
Sum of electronic and zero-point Energies -1074.887040 Eh
Sum of electronic and thermal Energies -1074.863158 Eh
Sum of electronic and thermal Enthalpies -1074.862214 Eh
Sum of electronic and thermal Free Energies -1074.943303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1015 4.2251 -0.0820 4.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1190 -170.6847 -140.9440 -1.0647 0.1805 0.1294

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