GENERAL INFO

Title: 000289221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29N3O4
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: -1395.29127585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5795 1.4601 -1.9511 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9181 -160.8443 -185.5365 3.2491 -17.2871 -4.2690

JOB |

Energies

Energy Value Units
SCF Done: -1395.29118334 Eh
Zero-point correction 0.489966 Eh
Thermal correction to Energy 0.519097 Eh
Thermal correction to Enthalpy 0.520041 Eh
Thermal correction to Gibbs Free Energy 0.426622 Eh
Sum of electronic and zero-point Energies -1394.801218 Eh
Sum of electronic and thermal Energies -1394.772086 Eh
Sum of electronic and thermal Enthalpies -1394.771142 Eh
Sum of electronic and thermal Free Energies -1394.864561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5582 1.5857 -1.8693 2.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4551 -159.5180 -188.6208 5.0072 -14.1981 -1.6697

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