GENERAL INFO

Title: 000029749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 O 4
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: -1132.42610043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 -0.8946 -0.3883 0.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7281 -118.6046 -153.9076 -15.8360 0.2352 4.0469

JOB |

Energies

Energy Value Units
SCF Done: -1132.42609265 Eh
Zero-point correction 0.431702 Eh
Thermal correction to Energy 0.457647 Eh
Thermal correction to Enthalpy 0.458591 Eh
Thermal correction to Gibbs Free Energy 0.372038 Eh
Sum of electronic and zero-point Energies -1131.994391 Eh
Sum of electronic and thermal Energies -1131.968446 Eh
Sum of electronic and thermal Enthalpies -1131.967502 Eh
Sum of electronic and thermal Free Energies -1132.054055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 -0.9417 0.2543 0.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4311 -118.4602 -154.3373 15.9901 2.5465 1.0988

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