GENERAL INFO

Title: 000003746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1058.93166662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4171 3.1462 -2.8908 15.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8683 -130.1771 -127.6289 6.0525 5.2546 6.4340

JOB |

Energies

Energy Value Units
SCF Done: -1058.93158624 Eh
Zero-point correction 0.468919 Eh
Thermal correction to Energy 0.492900 Eh
Thermal correction to Enthalpy 0.493844 Eh
Thermal correction to Gibbs Free Energy 0.412963 Eh
Sum of electronic and zero-point Energies -1058.462668 Eh
Sum of electronic and thermal Energies -1058.438686 Eh
Sum of electronic and thermal Enthalpies -1058.437742 Eh
Sum of electronic and thermal Free Energies -1058.518623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7100 -2.6703 -2.9135 14.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9826 -130.7611 -127.6314 1.4506 -5.0616 -5.8920

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