GENERAL INFO

Title: 000060389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -792.906938159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7047 0.1178 -0.1642 2.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3352 -114.2596 -118.2901 -8.6064 1.5554 1.0697

JOB |

Energies

Energy Value Units
SCF Done: -792.906939987 Eh
Zero-point correction 0.405653 Eh
Thermal correction to Energy 0.426028 Eh
Thermal correction to Enthalpy 0.426972 Eh
Thermal correction to Gibbs Free Energy 0.355754 Eh
Sum of electronic and zero-point Energies -792.501287 Eh
Sum of electronic and thermal Energies -792.480912 Eh
Sum of electronic and thermal Enthalpies -792.479968 Eh
Sum of electronic and thermal Free Energies -792.551186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6964 -0.2257 0.1879 2.7123

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2103 -113.5061 -118.2462 8.5528 -2.1135 0.8216

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