GENERAL INFO

Title: 000053040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 3 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: -1354.88092085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1042 -1.4591 1.4651 4.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6812 -168.9022 -172.9346 4.8280 14.4888 -5.8714

JOB |

Energies

Energy Value Units
SCF Done: -1354.88091260 Eh
Zero-point correction 0.439641 Eh
Thermal correction to Energy 0.468064 Eh
Thermal correction to Enthalpy 0.469008 Eh
Thermal correction to Gibbs Free Energy 0.378286 Eh
Sum of electronic and zero-point Energies -1354.441271 Eh
Sum of electronic and thermal Energies -1354.412849 Eh
Sum of electronic and thermal Enthalpies -1354.411905 Eh
Sum of electronic and thermal Free Energies -1354.502626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2747 -0.7504 1.5123 4.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4180 -168.6664 -172.1918 5.5123 14.5994 -4.7938

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