GENERAL INFO

Title: 000183481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 1 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: -1357.41215895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2986 4.6555 3.7609 6.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2535 -186.1196 -166.3469 5.6146 4.9916 -5.0127

JOB |

Energies

Energy Value Units
SCF Done: -1357.41208081 Eh
Zero-point correction 0.414258 Eh
Thermal correction to Energy 0.441074 Eh
Thermal correction to Enthalpy 0.442018 Eh
Thermal correction to Gibbs Free Energy 0.354444 Eh
Sum of electronic and zero-point Energies -1356.997823 Eh
Sum of electronic and thermal Energies -1356.971007 Eh
Sum of electronic and thermal Enthalpies -1356.970063 Eh
Sum of electronic and thermal Free Energies -1357.057636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3005 2.0015 3.8742 6.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.8203 -172.9409 -169.3015 -9.4182 -4.3781 -7.2650

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