GENERAL INFO

Title: 000060101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 3
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: -1265.98575520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0542 -1.6034 -0.9096 1.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9952 -156.3467 -165.4047 1.7146 3.9140 -6.5430

JOB |

Energies

Energy Value Units
SCF Done: -1265.98563630 Eh
Zero-point correction 0.490045 Eh
Thermal correction to Energy 0.518348 Eh
Thermal correction to Enthalpy 0.519293 Eh
Thermal correction to Gibbs Free Energy 0.427952 Eh
Sum of electronic and zero-point Energies -1265.495591 Eh
Sum of electronic and thermal Energies -1265.467288 Eh
Sum of electronic and thermal Enthalpies -1265.466344 Eh
Sum of electronic and thermal Free Energies -1265.557684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5472 1.1798 -1.3080 1.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3006 -160.3417 -167.1350 8.6282 -1.2334 4.4951

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