GENERAL INFO

Title: 000289268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO5
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: -1013.79233425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3604 7.0181 -0.1921 7.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0285 -125.8984 -123.0985 10.2137 4.6800 -6.5443

JOB |

Energies

Energy Value Units
SCF Done: -1013.79234293 Eh
Zero-point correction 0.341358 Eh
Thermal correction to Energy 0.363959 Eh
Thermal correction to Enthalpy 0.364903 Eh
Thermal correction to Gibbs Free Energy 0.287687 Eh
Sum of electronic and zero-point Energies -1013.450985 Eh
Sum of electronic and thermal Energies -1013.428384 Eh
Sum of electronic and thermal Enthalpies -1013.427440 Eh
Sum of electronic and thermal Free Energies -1013.504656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0007 4.2712 0.7816 7.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8706 -114.7524 -126.0439 6.9847 7.8684 -7.2388

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