GENERAL INFO

Title: 000213580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124738
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: -863.479004683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1527 -4.1585 2.8659 5.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9886 -109.8345 -114.2418 -5.7016 2.6049 4.2113

JOB |

Energies

Energy Value Units
SCF Done: -863.478934460 Eh
Zero-point correction 0.330862 Eh
Thermal correction to Energy 0.351508 Eh
Thermal correction to Enthalpy 0.352452 Eh
Thermal correction to Gibbs Free Energy 0.280078 Eh
Sum of electronic and zero-point Energies -863.148072 Eh
Sum of electronic and thermal Energies -863.127426 Eh
Sum of electronic and thermal Enthalpies -863.126482 Eh
Sum of electronic and thermal Free Energies -863.198857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6332 2.8479 2.3502 5.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5657 -115.4930 -114.3389 -1.6193 2.0296 -5.3354

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