GENERAL INFO

Title: 000037309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 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: -887.437781360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1021 -1.3678 -3.9621 4.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4320 -118.9050 -138.8384 0.5897 7.8283 7.0104

JOB |

Energies

Energy Value Units
SCF Done: -887.437732171 Eh
Zero-point correction 0.445008 Eh
Thermal correction to Energy 0.468057 Eh
Thermal correction to Enthalpy 0.469001 Eh
Thermal correction to Gibbs Free Energy 0.391398 Eh
Sum of electronic and zero-point Energies -886.992725 Eh
Sum of electronic and thermal Energies -886.969675 Eh
Sum of electronic and thermal Enthalpies -886.968731 Eh
Sum of electronic and thermal Free Energies -887.046334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1660 1.0206 -4.0636 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2154 -120.3502 -137.7184 0.2282 -8.8771 -8.1734

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