GENERAL INFO

Title: 000246759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151471
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: -674.354585038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2019 0.3010 3.8654 3.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4943 -87.8165 -85.6772 3.8315 -0.4470 0.1097

JOB |

Energies

Energy Value Units
SCF Done: -674.354579182 Eh
Zero-point correction 0.325634 Eh
Thermal correction to Energy 0.344549 Eh
Thermal correction to Enthalpy 0.345494 Eh
Thermal correction to Gibbs Free Energy 0.275292 Eh
Sum of electronic and zero-point Energies -674.028945 Eh
Sum of electronic and thermal Energies -674.010030 Eh
Sum of electronic and thermal Enthalpies -674.009086 Eh
Sum of electronic and thermal Free Energies -674.079288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2130 -0.3166 -3.8635 3.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3640 -87.9453 -85.7740 -3.8393 0.4745 0.1122

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