GENERAL INFO

Title: 000077217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1064.47580861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1792 0.3226 1.9153 6.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1576 -123.9207 -123.5890 -16.5043 5.4018 4.2495

JOB |

Energies

Energy Value Units
SCF Done: -1064.47585402 Eh
Zero-point correction 0.281333 Eh
Thermal correction to Energy 0.302725 Eh
Thermal correction to Enthalpy 0.303669 Eh
Thermal correction to Gibbs Free Energy 0.227556 Eh
Sum of electronic and zero-point Energies -1064.194521 Eh
Sum of electronic and thermal Energies -1064.173129 Eh
Sum of electronic and thermal Enthalpies -1064.172185 Eh
Sum of electronic and thermal Free Energies -1064.248298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0949 0.4123 2.1540 6.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2996 -122.7632 -124.1338 -15.7970 4.9186 3.4247

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