GENERAL INFO

Title: 000065909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 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: -1375.22138841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6451 -0.4024 -0.8665 2.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5408 -175.0650 -186.1747 7.3193 4.0715 2.8917

JOB |

Energies

Energy Value Units
SCF Done: -1375.22145330 Eh
Zero-point correction 0.491972 Eh
Thermal correction to Energy 0.518772 Eh
Thermal correction to Enthalpy 0.519716 Eh
Thermal correction to Gibbs Free Energy 0.434500 Eh
Sum of electronic and zero-point Energies -1374.729481 Eh
Sum of electronic and thermal Energies -1374.702681 Eh
Sum of electronic and thermal Enthalpies -1374.701737 Eh
Sum of electronic and thermal Free Energies -1374.786953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5835 -0.8585 -0.6991 2.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8051 -175.9190 -186.8838 7.8435 2.2917 -0.4161

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