GENERAL INFO

Title: 000081685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52823
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: -972.348092303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5469 0.8979 0.7207 1.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2707 -126.4530 -103.8033 -3.2341 8.0025 0.1381

JOB |

Energies

Energy Value Units
SCF Done: -972.348036294 Eh
Zero-point correction 0.284822 Eh
Thermal correction to Energy 0.303765 Eh
Thermal correction to Enthalpy 0.304709 Eh
Thermal correction to Gibbs Free Energy 0.237536 Eh
Sum of electronic and zero-point Energies -972.063214 Eh
Sum of electronic and thermal Energies -972.044272 Eh
Sum of electronic and thermal Enthalpies -972.043327 Eh
Sum of electronic and thermal Free Energies -972.110500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5695 0.3947 -1.0497 1.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4226 -121.1962 -108.4316 7.5986 4.9956 9.3807

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