GENERAL INFO

Title: 000100188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 6
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: -1317.20082076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7806 -5.6707 0.7719 8.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2172 -178.6140 -150.0801 -7.1905 15.3306 8.6433

JOB |

Energies

Energy Value Units
SCF Done: -1317.20075122 Eh
Zero-point correction 0.379919 Eh
Thermal correction to Energy 0.406829 Eh
Thermal correction to Enthalpy 0.407773 Eh
Thermal correction to Gibbs Free Energy 0.318903 Eh
Sum of electronic and zero-point Energies -1316.820832 Eh
Sum of electronic and thermal Energies -1316.793922 Eh
Sum of electronic and thermal Enthalpies -1316.792978 Eh
Sum of electronic and thermal Free Energies -1316.881848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1312 -5.1523 -1.4340 8.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2752 -175.7758 -153.3331 6.9858 16.6164 -8.7943

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