GENERAL INFO

Title: 000133048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 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: -835.674505483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 -0.4058 0.2074 0.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6041 -122.1327 -126.5813 -2.5948 -1.2977 -4.7521

JOB |

Energies

Energy Value Units
SCF Done: -835.674365435 Eh
Zero-point correction 0.493389 Eh
Thermal correction to Energy 0.518691 Eh
Thermal correction to Enthalpy 0.519635 Eh
Thermal correction to Gibbs Free Energy 0.433839 Eh
Sum of electronic and zero-point Energies -835.180976 Eh
Sum of electronic and thermal Energies -835.155674 Eh
Sum of electronic and thermal Enthalpies -835.154730 Eh
Sum of electronic and thermal Free Energies -835.240527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6308 0.3646 0.2719 0.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5885 -123.8082 -124.9470 -2.6886 0.7978 5.2224

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