GENERAL INFO

Title: 000073531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: -1301.91866229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5812 4.1797 0.7906 4.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4398 -193.5564 -163.0402 -2.8274 6.4522 -3.5924

JOB |

Energies

Energy Value Units
SCF Done: -1301.91879948 Eh
Zero-point correction 0.476025 Eh
Thermal correction to Energy 0.499925 Eh
Thermal correction to Enthalpy 0.500869 Eh
Thermal correction to Gibbs Free Energy 0.425065 Eh
Sum of electronic and zero-point Energies -1301.442774 Eh
Sum of electronic and thermal Energies -1301.418875 Eh
Sum of electronic and thermal Enthalpies -1301.417931 Eh
Sum of electronic and thermal Free Energies -1301.493734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5733 -4.2207 -0.5570 4.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2575 -193.8968 -162.9574 2.4443 -6.4748 -1.9773

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