GENERAL INFO

Title: 000055750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1245.47549642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5657 1.0304 -2.8775 5.4944

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0550 -161.2922 -168.0103 -10.7949 5.0244 7.0922

JOB |

Energies

Energy Value Units
SCF Done: -1245.47550082 Eh
Zero-point correction 0.428465 Eh
Thermal correction to Energy 0.454247 Eh
Thermal correction to Enthalpy 0.455191 Eh
Thermal correction to Gibbs Free Energy 0.371226 Eh
Sum of electronic and zero-point Energies -1245.047036 Eh
Sum of electronic and thermal Energies -1245.021254 Eh
Sum of electronic and thermal Enthalpies -1245.020310 Eh
Sum of electronic and thermal Free Energies -1245.104275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8648 -1.3254 -2.1827 5.4943

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4475 -162.7782 -166.9485 -11.2963 -7.9884 -5.6169

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