GENERAL INFO

Title: 000253206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO7
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: -1162.92510660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4781 1.6400 2.6586 3.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5676 -127.9465 -138.0151 1.3716 -12.3996 -2.8226

JOB |

Energies

Energy Value Units
SCF Done: -1162.92510821 Eh
Zero-point correction 0.326128 Eh
Thermal correction to Energy 0.350802 Eh
Thermal correction to Enthalpy 0.351746 Eh
Thermal correction to Gibbs Free Energy 0.265209 Eh
Sum of electronic and zero-point Energies -1162.598980 Eh
Sum of electronic and thermal Energies -1162.574306 Eh
Sum of electronic and thermal Enthalpies -1162.573362 Eh
Sum of electronic and thermal Free Energies -1162.659899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4632 1.6424 2.6598 3.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4500 -128.3732 -138.2738 1.2683 -12.2835 -3.1999

Report data Creative Commons License
This HTML file Creative Commons License