GENERAL INFO

Title: 000178540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1256.19723804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4854 -7.5394 -0.5231 9.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5052 -152.1895 -158.9470 8.4660 -18.2802 -6.8056

JOB |

Energies

Energy Value Units
SCF Done: -1256.19720034 Eh
Zero-point correction 0.352099 Eh
Thermal correction to Energy 0.375789 Eh
Thermal correction to Enthalpy 0.376733 Eh
Thermal correction to Gibbs Free Energy 0.297906 Eh
Sum of electronic and zero-point Energies -1255.845101 Eh
Sum of electronic and thermal Energies -1255.821411 Eh
Sum of electronic and thermal Enthalpies -1255.820467 Eh
Sum of electronic and thermal Free Energies -1255.899294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6487 4.2996 -6.8640 9.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5582 -142.1906 -161.9931 24.9077 3.4780 -4.6764

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