GENERAL INFO

Title: 000175808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 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: -972.293512252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2737 -0.9421 1.1732 1.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1690 -116.4282 -112.4931 -11.7388 5.5713 -6.2686

JOB |

Energies

Energy Value Units
SCF Done: -972.293653863 Eh
Zero-point correction 0.284424 Eh
Thermal correction to Energy 0.303280 Eh
Thermal correction to Enthalpy 0.304224 Eh
Thermal correction to Gibbs Free Energy 0.236499 Eh
Sum of electronic and zero-point Energies -972.009230 Eh
Sum of electronic and thermal Energies -971.990374 Eh
Sum of electronic and thermal Enthalpies -971.989429 Eh
Sum of electronic and thermal Free Energies -972.057155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1720 -1.0688 -1.1710 1.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1324 -113.7076 -112.5079 12.5498 4.6577 6.8975

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