GENERAL INFO

Title: 000092183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 8
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: -1467.52871066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7712 4.4653 0.3790 4.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1664 -183.1284 -167.4744 -6.8039 -1.7651 1.6025

JOB |

Energies

Energy Value Units
SCF Done: -1467.52865173 Eh
Zero-point correction 0.387834 Eh
Thermal correction to Energy 0.415406 Eh
Thermal correction to Enthalpy 0.416350 Eh
Thermal correction to Gibbs Free Energy 0.327206 Eh
Sum of electronic and zero-point Energies -1467.140818 Eh
Sum of electronic and thermal Energies -1467.113246 Eh
Sum of electronic and thermal Enthalpies -1467.112302 Eh
Sum of electronic and thermal Free Energies -1467.201446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8486 -4.3618 -0.8817 4.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4697 -183.4876 -167.4856 8.6040 2.4731 -0.3098

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