GENERAL INFO

Title: 000137390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71049
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: -1132.48546026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4698 -0.6436 -3.4067 4.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4493 -156.7473 -149.5774 -9.0626 -1.4477 -1.9702

JOB |

Energies

Energy Value Units
SCF Done: -1132.48547531 Eh
Zero-point correction 0.430890 Eh
Thermal correction to Energy 0.457126 Eh
Thermal correction to Enthalpy 0.458071 Eh
Thermal correction to Gibbs Free Energy 0.371580 Eh
Sum of electronic and zero-point Energies -1132.054586 Eh
Sum of electronic and thermal Energies -1132.028349 Eh
Sum of electronic and thermal Enthalpies -1132.027405 Eh
Sum of electronic and thermal Free Energies -1132.113895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5559 1.4270 3.0909 4.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3930 -158.0587 -149.1265 5.8649 -0.3100 1.2129

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