GENERAL INFO

Title: 000048615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1341.20678527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0805 -2.7216 0.0289 2.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4835 -175.3072 -183.5261 -10.5140 -25.1412 -1.9710

JOB |

Energies

Energy Value Units
SCF Done: -1341.20673173 Eh
Zero-point correction 0.494842 Eh
Thermal correction to Energy 0.523520 Eh
Thermal correction to Enthalpy 0.524464 Eh
Thermal correction to Gibbs Free Energy 0.428420 Eh
Sum of electronic and zero-point Energies -1340.711890 Eh
Sum of electronic and thermal Energies -1340.683212 Eh
Sum of electronic and thermal Enthalpies -1340.682267 Eh
Sum of electronic and thermal Free Energies -1340.778312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0745 2.7060 -0.2876 2.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3750 -176.0495 -183.1261 12.7609 23.9606 -2.7798

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