GENERAL INFO

Title: 000065572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38502
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: -1303.12254161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4365 -0.4060 0.6563 1.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0820 -163.4872 -169.4275 2.6178 -1.6156 -8.1410

JOB |

Energies

Energy Value Units
SCF Done: -1303.12249494 Eh
Zero-point correction 0.492091 Eh
Thermal correction to Energy 0.520172 Eh
Thermal correction to Enthalpy 0.521116 Eh
Thermal correction to Gibbs Free Energy 0.434220 Eh
Sum of electronic and zero-point Energies -1302.630404 Eh
Sum of electronic and thermal Energies -1302.602323 Eh
Sum of electronic and thermal Enthalpies -1302.601379 Eh
Sum of electronic and thermal Free Energies -1302.688275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4569 0.4041 -0.6135 1.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0425 -162.8859 -170.2266 -2.8487 1.5504 -7.7429

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