GENERAL INFO

Title: 000227919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO
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: -832.171331068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8214 -2.9831 -2.7551 4.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1005 -127.1667 -124.2865 6.1782 2.9316 -4.3964

JOB |

Energies

Energy Value Units
SCF Done: -832.171316516 Eh
Zero-point correction 0.430123 Eh
Thermal correction to Energy 0.453772 Eh
Thermal correction to Enthalpy 0.454716 Eh
Thermal correction to Gibbs Free Energy 0.372214 Eh
Sum of electronic and zero-point Energies -831.741193 Eh
Sum of electronic and thermal Energies -831.717544 Eh
Sum of electronic and thermal Enthalpies -831.716600 Eh
Sum of electronic and thermal Free Energies -831.799103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5480 3.1153 -2.6764 4.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0469 -129.2664 -124.0888 4.4404 -2.3053 4.9315

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