GENERAL INFO

Title: 000265532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO6
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: -1244.76748021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9096 -3.6519 1.1561 3.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6344 -148.7306 -154.6291 22.5807 -4.9772 9.2045

JOB |

Energies

Energy Value Units
SCF Done: -1244.76744142 Eh
Zero-point correction 0.433901 Eh
Thermal correction to Energy 0.462507 Eh
Thermal correction to Enthalpy 0.463451 Eh
Thermal correction to Gibbs Free Energy 0.369035 Eh
Sum of electronic and zero-point Energies -1244.333540 Eh
Sum of electronic and thermal Energies -1244.304934 Eh
Sum of electronic and thermal Enthalpies -1244.303990 Eh
Sum of electronic and thermal Free Energies -1244.398406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9284 -3.4067 0.4251 3.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9084 -139.2381 -150.6996 22.6316 -2.6950 7.9687

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