GENERAL INFO

Title: 000006472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -906.088733391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0784 1.4404 1.9379 2.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2073 -124.3675 -126.1525 1.7256 1.7791 -5.1706

JOB |

Energies

Energy Value Units
SCF Done: -906.088697190 Eh
Zero-point correction 0.413803 Eh
Thermal correction to Energy 0.436424 Eh
Thermal correction to Enthalpy 0.437368 Eh
Thermal correction to Gibbs Free Energy 0.357188 Eh
Sum of electronic and zero-point Energies -905.674894 Eh
Sum of electronic and thermal Energies -905.652273 Eh
Sum of electronic and thermal Enthalpies -905.651329 Eh
Sum of electronic and thermal Free Energies -905.731509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0530 0.6276 -2.3442 2.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6265 -120.7765 -129.5489 -0.8857 2.1041 2.7464

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