GENERAL INFO

Title: 000049040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -1059.74838385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3845 -3.9321 -0.5455 3.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4701 -150.5918 -147.7890 -15.3965 2.6704 1.8466

JOB |

Energies

Energy Value Units
SCF Done: -1059.74832716 Eh
Zero-point correction 0.474321 Eh
Thermal correction to Energy 0.500445 Eh
Thermal correction to Enthalpy 0.501389 Eh
Thermal correction to Gibbs Free Energy 0.413019 Eh
Sum of electronic and zero-point Energies -1059.274006 Eh
Sum of electronic and thermal Energies -1059.247883 Eh
Sum of electronic and thermal Enthalpies -1059.246938 Eh
Sum of electronic and thermal Free Energies -1059.335308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4859 3.9238 0.5253 3.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7503 -152.2013 -147.7675 14.8778 -3.0897 1.4782

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