GENERAL INFO

Title: 000150462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 O 5
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: -1415.20860680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3090 3.8597 -1.3240 6.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7386 -191.0772 -185.5074 -6.8098 -3.3248 0.4729

JOB |

Energies

Energy Value Units
SCF Done: -1415.20855230 Eh
Zero-point correction 0.473937 Eh
Thermal correction to Energy 0.505264 Eh
Thermal correction to Enthalpy 0.506208 Eh
Thermal correction to Gibbs Free Energy 0.407852 Eh
Sum of electronic and zero-point Energies -1414.734615 Eh
Sum of electronic and thermal Energies -1414.703288 Eh
Sum of electronic and thermal Enthalpies -1414.702344 Eh
Sum of electronic and thermal Free Energies -1414.800701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2774 3.9809 1.0678 6.6962

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6196 -190.8049 -185.3951 8.1332 -3.2949 0.0534

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