GENERAL INFO

Title: 000228200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO4
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: -1095.61703248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1179 -0.7349 -1.5073 2.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7671 -143.1115 -142.0129 -2.9676 -14.1391 -3.2778

JOB |

Energies

Energy Value Units
SCF Done: -1095.61697559 Eh
Zero-point correction 0.451248 Eh
Thermal correction to Energy 0.476200 Eh
Thermal correction to Enthalpy 0.477144 Eh
Thermal correction to Gibbs Free Energy 0.391177 Eh
Sum of electronic and zero-point Energies -1095.165727 Eh
Sum of electronic and thermal Energies -1095.140776 Eh
Sum of electronic and thermal Enthalpies -1095.139831 Eh
Sum of electronic and thermal Free Energies -1095.225799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1475 1.5660 -0.5394 2.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7467 -146.0616 -139.2399 -12.5728 7.9843 -0.5311

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