GENERAL INFO

Title: 000295311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2O4
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: -1337.66750664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9452 -7.1301 1.1801 7.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1121 -153.8044 -176.5962 1.1379 -8.5537 -2.3577

JOB |

Energies

Energy Value Units
SCF Done: -1337.66749021 Eh
Zero-point correction 0.429891 Eh
Thermal correction to Energy 0.457881 Eh
Thermal correction to Enthalpy 0.458825 Eh
Thermal correction to Gibbs Free Energy 0.367988 Eh
Sum of electronic and zero-point Energies -1337.237599 Eh
Sum of electronic and thermal Energies -1337.209609 Eh
Sum of electronic and thermal Enthalpies -1337.208665 Eh
Sum of electronic and thermal Free Energies -1337.299503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0750 -7.1904 0.5135 7.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8656 -154.0579 -177.0504 2.5096 -8.4519 0.3525

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