GENERAL INFO

Title: 000215671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27N3O
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: -1206.73807371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8724 -1.1094 -1.5401 2.6662

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6992 -153.0219 -181.3608 7.5728 6.1085 -1.3707

JOB |

Energies

Energy Value Units
SCF Done: -1206.73800163 Eh
Zero-point correction 0.465651 Eh
Thermal correction to Energy 0.490419 Eh
Thermal correction to Enthalpy 0.491363 Eh
Thermal correction to Gibbs Free Energy 0.408180 Eh
Sum of electronic and zero-point Energies -1206.272351 Eh
Sum of electronic and thermal Energies -1206.247583 Eh
Sum of electronic and thermal Enthalpies -1206.246638 Eh
Sum of electronic and thermal Free Energies -1206.329821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6668 -1.1287 -1.7490 2.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0373 -155.3611 -182.0275 10.5378 7.3193 0.6371

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