GENERAL INFO

Title: 000057375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 3 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: -1203.83699466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5388 -0.4268 -1.5466 4.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9264 -154.6746 -151.3394 -8.2021 -3.9208 -5.8285

JOB |

Energies

Energy Value Units
SCF Done: -1203.83695066 Eh
Zero-point correction 0.439676 Eh
Thermal correction to Energy 0.465175 Eh
Thermal correction to Enthalpy 0.466119 Eh
Thermal correction to Gibbs Free Energy 0.380658 Eh
Sum of electronic and zero-point Energies -1203.397275 Eh
Sum of electronic and thermal Energies -1203.371776 Eh
Sum of electronic and thermal Enthalpies -1203.370832 Eh
Sum of electronic and thermal Free Energies -1203.456292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5339 -0.5216 1.5346 4.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4730 -156.7717 -149.8439 8.3069 -2.3314 5.2991

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