GENERAL INFO

Title: 000073452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1103.96072353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4715 1.4451 2.1890 6.9828

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8543 -131.9802 -126.3216 18.0075 6.8994 7.0129

JOB |

Energies

Energy Value Units
SCF Done: -1103.96075116 Eh
Zero-point correction 0.327116 Eh
Thermal correction to Energy 0.349145 Eh
Thermal correction to Enthalpy 0.350090 Eh
Thermal correction to Gibbs Free Energy 0.274280 Eh
Sum of electronic and zero-point Energies -1103.633635 Eh
Sum of electronic and thermal Energies -1103.611606 Eh
Sum of electronic and thermal Enthalpies -1103.610662 Eh
Sum of electronic and thermal Free Energies -1103.686472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4838 -0.5095 2.5423 6.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8691 -133.5418 -122.6636 -0.4350 19.1456 -4.1117

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