GENERAL INFO

Title: 000115938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 1 O 2
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: -945.339627870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8743 -4.2107 0.0229 5.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1723 -140.3245 -136.2211 0.3460 -1.4851 -2.1054

JOB |

Energies

Energy Value Units
SCF Done: -945.339570850 Eh
Zero-point correction 0.442856 Eh
Thermal correction to Energy 0.466193 Eh
Thermal correction to Enthalpy 0.467137 Eh
Thermal correction to Gibbs Free Energy 0.386761 Eh
Sum of electronic and zero-point Energies -944.896715 Eh
Sum of electronic and thermal Energies -944.873378 Eh
Sum of electronic and thermal Enthalpies -944.872434 Eh
Sum of electronic and thermal Free Energies -944.952810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9541 -4.1412 -0.3371 5.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3507 -141.6216 -135.9025 -1.1169 -1.9678 1.4472

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