GENERAL INFO

Title: 000039547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 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: -833.250983795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5208 -0.4063 -1.9773 2.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3692 -123.8250 -128.4549 0.1860 -1.4284 -0.7151

JOB |

Energies

Energy Value Units
SCF Done: -833.250920722 Eh
Zero-point correction 0.450369 Eh
Thermal correction to Energy 0.472911 Eh
Thermal correction to Enthalpy 0.473855 Eh
Thermal correction to Gibbs Free Energy 0.398101 Eh
Sum of electronic and zero-point Energies -832.800551 Eh
Sum of electronic and thermal Energies -832.778010 Eh
Sum of electronic and thermal Enthalpies -832.777066 Eh
Sum of electronic and thermal Free Energies -832.852819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4892 0.2117 -2.0316 2.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4608 -123.7534 -128.6205 0.2894 1.2318 0.3690

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