GENERAL INFO

Title: 000245453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO3
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: -710.073770394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1871 2.4385 0.6244 2.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0309 -97.2118 -88.9325 -8.9635 0.5196 1.2657

JOB |

Energies

Energy Value Units
SCF Done: -710.073719215 Eh
Zero-point correction 0.285807 Eh
Thermal correction to Energy 0.304019 Eh
Thermal correction to Enthalpy 0.304963 Eh
Thermal correction to Gibbs Free Energy 0.235681 Eh
Sum of electronic and zero-point Energies -709.787912 Eh
Sum of electronic and thermal Energies -709.769700 Eh
Sum of electronic and thermal Enthalpies -709.768756 Eh
Sum of electronic and thermal Free Energies -709.838039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1630 2.0272 -1.5112 2.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3250 -96.7677 -89.2913 8.5200 -2.9555 1.9514

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