GENERAL INFO

Title: 000298033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO7
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: -1354.36694275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2833 1.1852 -2.8660 3.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1914 -172.6138 -157.9593 -3.6142 3.9673 -10.6340

JOB |

Energies

Energy Value Units
SCF Done: -1354.36693072 Eh
Zero-point correction 0.380315 Eh
Thermal correction to Energy 0.406670 Eh
Thermal correction to Enthalpy 0.407614 Eh
Thermal correction to Gibbs Free Energy 0.318199 Eh
Sum of electronic and zero-point Energies -1353.986616 Eh
Sum of electronic and thermal Energies -1353.960261 Eh
Sum of electronic and thermal Enthalpies -1353.959317 Eh
Sum of electronic and thermal Free Energies -1354.048732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5021 -1.9139 -2.4044 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7627 -165.3829 -163.7771 -4.2746 -3.9633 13.6282

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