GENERAL INFO

Title: 000054157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -907.288082626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4028 0.0257 2.1186 2.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2257 -124.7287 -130.1415 -1.0534 -0.3061 -1.1273

JOB |

Energies

Energy Value Units
SCF Done: -907.287997978 Eh
Zero-point correction 0.434121 Eh
Thermal correction to Energy 0.457702 Eh
Thermal correction to Enthalpy 0.458646 Eh
Thermal correction to Gibbs Free Energy 0.376906 Eh
Sum of electronic and zero-point Energies -906.853877 Eh
Sum of electronic and thermal Energies -906.830296 Eh
Sum of electronic and thermal Enthalpies -906.829352 Eh
Sum of electronic and thermal Free Energies -906.911092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3551 -0.1761 -2.1421 2.5409

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0152 -123.4943 -130.5132 2.4859 -0.6520 -0.2295

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