GENERAL INFO

Title: 000004430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 2 O 3
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: -1339.74843182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0607 -1.1257 1.3961 1.7944

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7928 -176.6746 -168.9773 -2.7562 7.7073 -4.9561

JOB |

Energies

Energy Value Units
SCF Done: -1339.74844765 Eh
Zero-point correction 0.463058 Eh
Thermal correction to Energy 0.488109 Eh
Thermal correction to Enthalpy 0.489053 Eh
Thermal correction to Gibbs Free Energy 0.410041 Eh
Sum of electronic and zero-point Energies -1339.285390 Eh
Sum of electronic and thermal Energies -1339.260339 Eh
Sum of electronic and thermal Enthalpies -1339.259395 Eh
Sum of electronic and thermal Free Energies -1339.338407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0848 1.1499 1.3747 1.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8396 -176.3126 -169.2382 -2.8922 -7.3519 5.3084

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