GENERAL INFO

Title: 000226126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO3
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: -674.349250457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9539 0.4722 -2.1419 2.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9609 -81.8164 -90.6178 -0.2528 -1.5047 6.3831

JOB |

Energies

Energy Value Units
SCF Done: -674.349245387 Eh
Zero-point correction 0.324952 Eh
Thermal correction to Energy 0.343544 Eh
Thermal correction to Enthalpy 0.344488 Eh
Thermal correction to Gibbs Free Energy 0.277103 Eh
Sum of electronic and zero-point Energies -674.024293 Eh
Sum of electronic and thermal Energies -674.005702 Eh
Sum of electronic and thermal Enthalpies -674.004758 Eh
Sum of electronic and thermal Free Energies -674.072143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8630 -0.4152 -2.2331 2.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2842 -83.6425 -90.6970 3.2822 1.5572 6.0385

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