GENERAL INFO

Title: 000225645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H27N3O
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: -1244.74507773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2938 0.5332 -0.7962 5.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5453 -176.3284 -180.1090 -5.2402 2.8879 -8.1617

JOB |

Energies

Energy Value Units
SCF Done: -1244.74504308 Eh
Zero-point correction 0.468244 Eh
Thermal correction to Energy 0.494642 Eh
Thermal correction to Enthalpy 0.495586 Eh
Thermal correction to Gibbs Free Energy 0.409685 Eh
Sum of electronic and zero-point Energies -1244.276799 Eh
Sum of electronic and thermal Energies -1244.250402 Eh
Sum of electronic and thermal Enthalpies -1244.249457 Eh
Sum of electronic and thermal Free Energies -1244.335358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2777 0.6707 -0.7995 5.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2325 -177.0279 -179.0816 -7.0520 2.5696 -8.3377

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