GENERAL INFO

Title: 000031796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -1133.67013752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1375 0.3750 -0.1406 1.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3934 -139.0024 -148.6431 11.5652 -1.4752 0.7639

JOB |

Energies

Energy Value Units
SCF Done: -1133.66996730 Eh
Zero-point correction 0.458814 Eh
Thermal correction to Energy 0.482467 Eh
Thermal correction to Enthalpy 0.483411 Eh
Thermal correction to Gibbs Free Energy 0.403989 Eh
Sum of electronic and zero-point Energies -1133.211154 Eh
Sum of electronic and thermal Energies -1133.187500 Eh
Sum of electronic and thermal Enthalpies -1133.186556 Eh
Sum of electronic and thermal Free Energies -1133.265978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0940 -0.4697 0.1934 1.2062

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4219 -137.2620 -148.6245 -7.1101 1.5035 -0.3092

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