GENERAL INFO

Title: 000054645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 3 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: -1245.94403826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7486 -2.2643 -0.1765 2.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5471 -176.1470 -171.8465 5.5850 2.5412 -3.2551

JOB |

Energies

Energy Value Units
SCF Done: -1245.94393989 Eh
Zero-point correction 0.490842 Eh
Thermal correction to Energy 0.516985 Eh
Thermal correction to Enthalpy 0.517929 Eh
Thermal correction to Gibbs Free Energy 0.430704 Eh
Sum of electronic and zero-point Energies -1245.453098 Eh
Sum of electronic and thermal Energies -1245.426955 Eh
Sum of electronic and thermal Enthalpies -1245.426011 Eh
Sum of electronic and thermal Free Energies -1245.513236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4934 2.4350 0.2400 2.8665

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2686 -177.3914 -172.0218 -3.0952 -2.1151 -3.6061

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