GENERAL INFO

Title: 000048273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 3
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: -981.230378723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5726 0.1149 -2.8100 3.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8402 -129.2793 -132.4732 -0.4632 -17.5175 3.0542

JOB |

Energies

Energy Value Units
SCF Done: -981.230406290 Eh
Zero-point correction 0.418632 Eh
Thermal correction to Energy 0.440940 Eh
Thermal correction to Enthalpy 0.441884 Eh
Thermal correction to Gibbs Free Energy 0.363908 Eh
Sum of electronic and zero-point Energies -980.811775 Eh
Sum of electronic and thermal Energies -980.789466 Eh
Sum of electronic and thermal Enthalpies -980.788522 Eh
Sum of electronic and thermal Free Energies -980.866498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5765 2.3213 -1.5829 3.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5171 -128.3475 -132.6550 -15.3623 9.2428 2.3803

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