GENERAL INFO

Title: 000245451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152448
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: -710.102553100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5142 3.4364 1.5563 3.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5821 -94.4699 -99.4435 4.0025 2.7331 -8.7231

JOB |

Energies

Energy Value Units
SCF Done: -710.102570086 Eh
Zero-point correction 0.290258 Eh
Thermal correction to Energy 0.306697 Eh
Thermal correction to Enthalpy 0.307641 Eh
Thermal correction to Gibbs Free Energy 0.242822 Eh
Sum of electronic and zero-point Energies -709.812312 Eh
Sum of electronic and thermal Energies -709.795873 Eh
Sum of electronic and thermal Enthalpies -709.794929 Eh
Sum of electronic and thermal Free Energies -709.859749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9943 -2.7069 2.4859 3.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2592 -103.3170 -89.2797 -8.0076 3.8642 3.6972

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