GENERAL INFO

Title: 000079822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 3
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: -863.524575331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9807 0.3170 -0.2323 3.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0152 -107.1096 -114.3412 -1.7334 -3.4574 -4.2623

JOB |

Energies

Energy Value Units
SCF Done: -863.524575634 Eh
Zero-point correction 0.331223 Eh
Thermal correction to Energy 0.352080 Eh
Thermal correction to Enthalpy 0.353024 Eh
Thermal correction to Gibbs Free Energy 0.279327 Eh
Sum of electronic and zero-point Energies -863.193353 Eh
Sum of electronic and thermal Energies -863.172496 Eh
Sum of electronic and thermal Enthalpies -863.171552 Eh
Sum of electronic and thermal Free Energies -863.245249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9895 0.2559 0.1904 3.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7385 -106.9735 -114.4166 2.2991 -3.2854 4.1954

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