GENERAL INFO

Title: 000112674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 4 O 2
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: -1335.93464419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5054 7.6139 2.0327 11.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5362 -192.4611 -190.1006 -54.6618 -21.2512 -6.8707

JOB |

Energies

Energy Value Units
SCF Done: -1335.93464840 Eh
Zero-point correction 0.458082 Eh
Thermal correction to Energy 0.487419 Eh
Thermal correction to Enthalpy 0.488363 Eh
Thermal correction to Gibbs Free Energy 0.395468 Eh
Sum of electronic and zero-point Energies -1335.476567 Eh
Sum of electronic and thermal Energies -1335.447230 Eh
Sum of electronic and thermal Enthalpies -1335.446286 Eh
Sum of electronic and thermal Free Energies -1335.539180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1851 7.0689 0.3656 11.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0586 -187.3709 -186.4793 55.4540 -3.3220 1.2656

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