GENERAL INFO

Title: 000209520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -870.189243034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5091 -0.6763 -0.5914 1.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7708 -126.4598 -123.7091 -2.3794 -1.7791 4.4835

JOB |

Energies

Energy Value Units
SCF Done: -870.189306151 Eh
Zero-point correction 0.441924 Eh
Thermal correction to Energy 0.462511 Eh
Thermal correction to Enthalpy 0.463455 Eh
Thermal correction to Gibbs Free Energy 0.391759 Eh
Sum of electronic and zero-point Energies -869.747382 Eh
Sum of electronic and thermal Energies -869.726795 Eh
Sum of electronic and thermal Enthalpies -869.725851 Eh
Sum of electronic and thermal Free Energies -869.797547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5176 -0.8027 -0.3928 1.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8296 -124.4515 -125.8052 -2.6112 -1.2684 4.7000

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