GENERAL INFO

Title: 000180171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 25 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: -1283.52567782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7308 -3.2919 -0.5484 4.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4551 -156.8251 -168.8914 10.2018 2.0199 11.8999

JOB |

Energies

Energy Value Units
SCF Done: -1283.52570000 Eh
Zero-point correction 0.433091 Eh
Thermal correction to Energy 0.460645 Eh
Thermal correction to Enthalpy 0.461590 Eh
Thermal correction to Gibbs Free Energy 0.371246 Eh
Sum of electronic and zero-point Energies -1283.092609 Eh
Sum of electronic and thermal Energies -1283.065055 Eh
Sum of electronic and thermal Enthalpies -1283.064110 Eh
Sum of electronic and thermal Free Energies -1283.154454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7588 4.2254 -0.3979 4.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7131 -148.3345 -169.0360 5.0647 4.5757 -9.9069

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