GENERAL INFO

Title: 000058807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1019.27982995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3785 1.6676 1.5551 4.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0064 -131.6227 -141.2073 2.0296 -3.6439 -3.0844

JOB |

Energies

Energy Value Units
SCF Done: -1019.27978929 Eh
Zero-point correction 0.420712 Eh
Thermal correction to Energy 0.443482 Eh
Thermal correction to Enthalpy 0.444426 Eh
Thermal correction to Gibbs Free Energy 0.369642 Eh
Sum of electronic and zero-point Energies -1018.859077 Eh
Sum of electronic and thermal Energies -1018.836308 Eh
Sum of electronic and thermal Enthalpies -1018.835364 Eh
Sum of electronic and thermal Free Energies -1018.910147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1694 1.8578 -1.7641 4.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1681 -131.4624 -142.0590 -3.2881 -3.2134 0.3624

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