GENERAL INFO

Title: 000129375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1445.26172496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0557 0.1610 -1.2467 2.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9443 -152.6951 -176.3199 -2.3491 -31.8966 0.8406

JOB |

Energies

Energy Value Units
SCF Done: -1445.26169593 Eh
Zero-point correction 0.354961 Eh
Thermal correction to Energy 0.382316 Eh
Thermal correction to Enthalpy 0.383260 Eh
Thermal correction to Gibbs Free Energy 0.291278 Eh
Sum of electronic and zero-point Energies -1444.906735 Eh
Sum of electronic and thermal Energies -1444.879380 Eh
Sum of electronic and thermal Enthalpies -1444.878436 Eh
Sum of electronic and thermal Free Energies -1444.970418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1487 -0.1321 1.0810 2.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.4292 -152.5142 -171.2158 2.5071 27.6225 0.3879

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