GENERAL INFO

Title: 000131230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 1 O 4
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: -1285.92006573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0969 4.0994 -2.9213 6.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9422 -161.8991 -166.1038 14.9427 -13.4301 8.1856

JOB |

Energies

Energy Value Units
SCF Done: -1285.91997945 Eh
Zero-point correction 0.478909 Eh
Thermal correction to Energy 0.506528 Eh
Thermal correction to Enthalpy 0.507472 Eh
Thermal correction to Gibbs Free Energy 0.417557 Eh
Sum of electronic and zero-point Energies -1285.441070 Eh
Sum of electronic and thermal Energies -1285.413451 Eh
Sum of electronic and thermal Enthalpies -1285.412507 Eh
Sum of electronic and thermal Free Energies -1285.502422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4924 4.0843 3.6407 6.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3731 -164.5169 -168.3016 -12.5866 -16.2693 -9.8163

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