GENERAL INFO

Title: 000146376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 2 O 3
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: -1263.69459250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2156 -4.7788 0.7291 5.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3432 -164.7771 -170.8116 11.0553 5.6312 -8.6769

JOB |

Energies

Energy Value Units
SCF Done: -1263.69462595 Eh
Zero-point correction 0.450068 Eh
Thermal correction to Energy 0.475201 Eh
Thermal correction to Enthalpy 0.476145 Eh
Thermal correction to Gibbs Free Energy 0.393594 Eh
Sum of electronic and zero-point Energies -1263.244558 Eh
Sum of electronic and thermal Energies -1263.219425 Eh
Sum of electronic and thermal Enthalpies -1263.218481 Eh
Sum of electronic and thermal Free Energies -1263.301032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6212 5.1798 0.0447 5.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1369 -160.6263 -173.4773 -6.6760 -8.2835 -6.1551

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