GENERAL INFO

Title: 000295421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO3
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: -864.642110602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4634 2.2824 1.4154 2.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7633 -114.9404 -105.9868 -6.7675 2.3579 -3.5652

JOB |

Energies

Energy Value Units
SCF Done: -864.642104020 Eh
Zero-point correction 0.357294 Eh
Thermal correction to Energy 0.376020 Eh
Thermal correction to Enthalpy 0.376964 Eh
Thermal correction to Gibbs Free Energy 0.307514 Eh
Sum of electronic and zero-point Energies -864.284810 Eh
Sum of electronic and thermal Energies -864.266084 Eh
Sum of electronic and thermal Enthalpies -864.265140 Eh
Sum of electronic and thermal Free Energies -864.334590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0698 -2.0250 1.4769 2.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9778 -120.1722 -106.4631 -10.1891 -3.7809 2.5713

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