GENERAL INFO

Title: 000184135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 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: -1047.42835267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5345 4.4435 -0.3186 6.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2398 -145.5504 -113.0859 9.7216 4.7781 2.5314

JOB |

Energies

Energy Value Units
SCF Done: -1047.42842650 Eh
Zero-point correction 0.287389 Eh
Thermal correction to Energy 0.307288 Eh
Thermal correction to Enthalpy 0.308232 Eh
Thermal correction to Gibbs Free Energy 0.239744 Eh
Sum of electronic and zero-point Energies -1047.141038 Eh
Sum of electronic and thermal Energies -1047.121138 Eh
Sum of electronic and thermal Enthalpies -1047.120194 Eh
Sum of electronic and thermal Free Energies -1047.188682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7721 -5.1127 -0.2058 6.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5180 -142.1510 -113.1609 -13.8742 -6.0859 -1.0563

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