GENERAL INFO

Title: 000221287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO3
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: -711.303560342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3869 3.8176 0.3234 3.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6186 -96.0998 -99.6255 1.8143 2.6041 -4.8350

JOB |

Energies

Energy Value Units
SCF Done: -711.303530071 Eh
Zero-point correction 0.308879 Eh
Thermal correction to Energy 0.327302 Eh
Thermal correction to Enthalpy 0.328247 Eh
Thermal correction to Gibbs Free Energy 0.260566 Eh
Sum of electronic and zero-point Energies -710.994651 Eh
Sum of electronic and thermal Energies -710.976228 Eh
Sum of electronic and thermal Enthalpies -710.975283 Eh
Sum of electronic and thermal Free Energies -711.042964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3042 3.5380 -1.4902 3.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0948 -99.6990 -94.6368 6.8169 3.3847 -3.0540

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