GENERAL INFO

Title: 000064855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1303.10203858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7508 3.9983 2.4866 5.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4905 -166.3599 -170.7348 19.6230 6.6372 -7.8900

JOB |

Energies

Energy Value Units
SCF Done: -1303.10185579 Eh
Zero-point correction 0.488665 Eh
Thermal correction to Energy 0.517490 Eh
Thermal correction to Enthalpy 0.518435 Eh
Thermal correction to Gibbs Free Energy 0.426432 Eh
Sum of electronic and zero-point Energies -1302.613191 Eh
Sum of electronic and thermal Energies -1302.584365 Eh
Sum of electronic and thermal Enthalpies -1302.583421 Eh
Sum of electronic and thermal Free Energies -1302.675424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5795 4.5170 -1.5293 5.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8497 -171.6562 -167.3066 -20.5439 1.8493 8.6208

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