GENERAL INFO

Title: 000111719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 3 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: -1432.29895809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4788 2.0985 -1.3485 6.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5048 -154.7289 -182.0171 20.8417 -23.1712 5.0627

JOB |

Energies

Energy Value Units
SCF Done: -1432.29888394 Eh
Zero-point correction 0.486749 Eh
Thermal correction to Energy 0.517656 Eh
Thermal correction to Enthalpy 0.518600 Eh
Thermal correction to Gibbs Free Energy 0.421465 Eh
Sum of electronic and zero-point Energies -1431.812135 Eh
Sum of electronic and thermal Energies -1431.781228 Eh
Sum of electronic and thermal Enthalpies -1431.780284 Eh
Sum of electronic and thermal Free Energies -1431.877419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4929 -1.8085 -1.6625 6.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5941 -157.7544 -179.9215 27.1758 16.4685 -6.1744

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