GENERAL INFO

Title: 000079281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 2 O 2
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: -1187.32996926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2652 -5.0646 -5.5772 7.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0850 -148.8816 -170.5392 -1.6739 -5.5100 -15.4457

JOB |

Energies

Energy Value Units
SCF Done: -1187.32995534 Eh
Zero-point correction 0.419706 Eh
Thermal correction to Energy 0.445800 Eh
Thermal correction to Enthalpy 0.446744 Eh
Thermal correction to Gibbs Free Energy 0.361922 Eh
Sum of electronic and zero-point Energies -1186.910250 Eh
Sum of electronic and thermal Energies -1186.884155 Eh
Sum of electronic and thermal Enthalpies -1186.883211 Eh
Sum of electronic and thermal Free Energies -1186.968034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1018 -4.8923 -5.7337 7.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8063 -149.1739 -171.9983 -1.0905 -3.8792 -15.6139

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