GENERAL INFO

Title: 000226155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134091
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: -863.501447784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6213 0.5238 -1.4695 1.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0293 -105.4573 -115.2890 -1.6433 -1.3424 -2.4515

JOB |

Energies

Energy Value Units
SCF Done: -863.501458095 Eh
Zero-point correction 0.335199 Eh
Thermal correction to Energy 0.353715 Eh
Thermal correction to Enthalpy 0.354659 Eh
Thermal correction to Gibbs Free Energy 0.287373 Eh
Sum of electronic and zero-point Energies -863.166259 Eh
Sum of electronic and thermal Energies -863.147743 Eh
Sum of electronic and thermal Enthalpies -863.146799 Eh
Sum of electronic and thermal Free Energies -863.214085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6729 0.6128 -1.4110 1.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7779 -105.1921 -115.6343 -1.4072 -1.4239 -1.7458

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