GENERAL INFO

Title: 000146369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 7
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: -1448.82273805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0321 3.5154 -2.7365 5.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9316 -166.7926 -164.6148 -11.4190 -12.6384 -4.0100

JOB |

Energies

Energy Value Units
SCF Done: -1448.82263719 Eh
Zero-point correction 0.422454 Eh
Thermal correction to Energy 0.452391 Eh
Thermal correction to Enthalpy 0.453335 Eh
Thermal correction to Gibbs Free Energy 0.355690 Eh
Sum of electronic and zero-point Energies -1448.400183 Eh
Sum of electronic and thermal Energies -1448.370246 Eh
Sum of electronic and thermal Enthalpies -1448.369302 Eh
Sum of electronic and thermal Free Energies -1448.466947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1683 -3.7304 -3.2279 5.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5837 -174.0835 -162.9438 -13.0638 9.9129 5.5189

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