GENERAL INFO

Title: 000065914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1337.62981257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4408 2.1248 -0.0730 2.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2480 -148.3114 -176.3470 -1.1540 4.1027 9.6087

JOB |

Energies

Energy Value Units
SCF Done: -1337.62968918 Eh
Zero-point correction 0.428200 Eh
Thermal correction to Energy 0.456268 Eh
Thermal correction to Enthalpy 0.457212 Eh
Thermal correction to Gibbs Free Energy 0.365348 Eh
Sum of electronic and zero-point Energies -1337.201489 Eh
Sum of electronic and thermal Energies -1337.173421 Eh
Sum of electronic and thermal Enthalpies -1337.172477 Eh
Sum of electronic and thermal Free Energies -1337.264341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3101 2.1020 -0.4451 2.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9451 -145.1257 -179.1536 1.2540 4.0922 3.6443

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