GENERAL INFO

Title: 000019060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -1058.53923369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5611 0.1585 -2.5417 2.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9766 -138.1614 -143.8865 -5.0753 -2.9415 -3.6350

JOB |

Energies

Energy Value Units
SCF Done: -1058.53923109 Eh
Zero-point correction 0.454484 Eh
Thermal correction to Energy 0.478515 Eh
Thermal correction to Enthalpy 0.479460 Eh
Thermal correction to Gibbs Free Energy 0.398045 Eh
Sum of electronic and zero-point Energies -1058.084747 Eh
Sum of electronic and thermal Energies -1058.060716 Eh
Sum of electronic and thermal Enthalpies -1058.059772 Eh
Sum of electronic and thermal Free Energies -1058.141186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6183 0.1146 -2.5081 2.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3687 -138.0933 -144.0179 -5.3516 -2.1604 -3.6105

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