GENERAL INFO

Title: 000003930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 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: -834.523667813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5562 3.5663 -0.2573 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2946 -122.3717 -126.1001 -20.0442 -1.4698 4.6600

JOB |

Energies

Energy Value Units
SCF Done: -834.523546447 Eh
Zero-point correction 0.472569 Eh
Thermal correction to Energy 0.497339 Eh
Thermal correction to Enthalpy 0.498283 Eh
Thermal correction to Gibbs Free Energy 0.413113 Eh
Sum of electronic and zero-point Energies -834.050977 Eh
Sum of electronic and thermal Energies -834.026208 Eh
Sum of electronic and thermal Enthalpies -834.025264 Eh
Sum of electronic and thermal Free Energies -834.110433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5645 3.7832 0.7588 3.8996

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1460 -131.8747 -127.2232 20.0168 -0.3914 -7.6102

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