GENERAL INFO

Title: 000182798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 N 4 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: -1300.04553099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9282 -2.0217 1.0880 4.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3430 -178.9925 -185.1064 -33.0310 -0.8677 2.4176

JOB |

Energies

Energy Value Units
SCF Done: -1300.04547072 Eh
Zero-point correction 0.486544 Eh
Thermal correction to Energy 0.513782 Eh
Thermal correction to Enthalpy 0.514726 Eh
Thermal correction to Gibbs Free Energy 0.425767 Eh
Sum of electronic and zero-point Energies -1299.558926 Eh
Sum of electronic and thermal Energies -1299.531688 Eh
Sum of electronic and thermal Enthalpies -1299.530744 Eh
Sum of electronic and thermal Free Energies -1299.619704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9140 -2.1971 0.7402 4.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0920 -180.4095 -184.1076 -33.4928 -6.1337 3.2285

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