GENERAL INFO

Title: 000058976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 1
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: -832.188005497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9345 -2.0480 3.2315 3.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5327 -123.1450 -127.0091 4.0550 -2.8714 9.3862

JOB |

Energies

Energy Value Units
SCF Done: -832.187998281 Eh
Zero-point correction 0.430129 Eh
Thermal correction to Energy 0.452912 Eh
Thermal correction to Enthalpy 0.453856 Eh
Thermal correction to Gibbs Free Energy 0.374699 Eh
Sum of electronic and zero-point Energies -831.757870 Eh
Sum of electronic and thermal Energies -831.735086 Eh
Sum of electronic and thermal Enthalpies -831.734142 Eh
Sum of electronic and thermal Free Energies -831.813299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9520 1.7122 -3.4161 3.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1062 -120.8786 -129.2247 -4.2279 4.0592 8.6213

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