GENERAL INFO

Title: 000062034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 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: -834.317515246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3223 -0.8188 -0.5159 1.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6973 -130.1742 -133.4335 6.4536 3.7369 -4.1841

JOB |

Energies

Energy Value Units
SCF Done: -834.317495219 Eh
Zero-point correction 0.463647 Eh
Thermal correction to Energy 0.485425 Eh
Thermal correction to Enthalpy 0.486370 Eh
Thermal correction to Gibbs Free Energy 0.414982 Eh
Sum of electronic and zero-point Energies -833.853848 Eh
Sum of electronic and thermal Energies -833.832070 Eh
Sum of electronic and thermal Enthalpies -833.831126 Eh
Sum of electronic and thermal Free Energies -833.902513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3336 0.8375 0.4768 1.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5797 -130.6411 -133.1064 -6.4659 -3.3091 -4.3822

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