GENERAL INFO

Title: 000149619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 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: -1332.13817408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8072 0.6696 -0.3436 11.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9534 -152.4426 -166.4491 10.4335 -14.8273 2.1637

JOB |

Energies

Energy Value Units
SCF Done: -1332.13808403 Eh
Zero-point correction 0.348653 Eh
Thermal correction to Energy 0.373311 Eh
Thermal correction to Enthalpy 0.374255 Eh
Thermal correction to Gibbs Free Energy 0.291579 Eh
Sum of electronic and zero-point Energies -1331.789431 Eh
Sum of electronic and thermal Energies -1331.764773 Eh
Sum of electronic and thermal Enthalpies -1331.763829 Eh
Sum of electronic and thermal Free Energies -1331.846505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8145 -0.1314 0.6144 11.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.7872 -153.4770 -165.5903 -6.1489 -19.8636 2.5828

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