GENERAL INFO

Title: 000293604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3
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: -863.528530062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9508 -5.4933 1.3845 8.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9884 -113.2791 -112.1993 1.1476 -9.4417 4.1451

JOB |

Energies

Energy Value Units
SCF Done: -863.528518900 Eh
Zero-point correction 0.334125 Eh
Thermal correction to Energy 0.353937 Eh
Thermal correction to Enthalpy 0.354881 Eh
Thermal correction to Gibbs Free Energy 0.284858 Eh
Sum of electronic and zero-point Energies -863.194394 Eh
Sum of electronic and thermal Energies -863.174582 Eh
Sum of electronic and thermal Enthalpies -863.173638 Eh
Sum of electronic and thermal Free Energies -863.243661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9211 5.4241 1.7391 8.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2739 -112.8077 -113.0157 1.2949 10.1754 -4.5234

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