GENERAL INFO

Title: 000281848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29NO4
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: -1285.83257728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2210 -0.2394 0.6531 0.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6967 -163.1499 -169.4892 -4.7559 -7.7165 -3.9447

JOB |

Energies

Energy Value Units
SCF Done: -1285.83255331 Eh
Zero-point correction 0.476360 Eh
Thermal correction to Energy 0.505680 Eh
Thermal correction to Enthalpy 0.506624 Eh
Thermal correction to Gibbs Free Energy 0.415428 Eh
Sum of electronic and zero-point Energies -1285.356194 Eh
Sum of electronic and thermal Energies -1285.326874 Eh
Sum of electronic and thermal Enthalpies -1285.325930 Eh
Sum of electronic and thermal Free Energies -1285.417126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2216 0.1076 0.6869 0.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5491 -168.1528 -164.6670 -7.7559 -4.3713 -4.7988

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