GENERAL INFO

Title: 000226619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29NO6
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: -1436.26832757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6022 6.4428 -3.2902 7.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8049 -196.0510 -202.8930 -2.8539 -7.0118 -5.1537

JOB |

Energies

Energy Value Units
SCF Done: -1436.26835669 Eh
Zero-point correction 0.488122 Eh
Thermal correction to Energy 0.518396 Eh
Thermal correction to Enthalpy 0.519340 Eh
Thermal correction to Gibbs Free Energy 0.422418 Eh
Sum of electronic and zero-point Energies -1435.780235 Eh
Sum of electronic and thermal Energies -1435.749960 Eh
Sum of electronic and thermal Enthalpies -1435.749016 Eh
Sum of electronic and thermal Free Energies -1435.845938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2093 -6.5618 2.8601 7.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0786 -191.3268 -204.1761 -17.5380 0.3603 -5.0066

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