GENERAL INFO

Title: 000107721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1123.56147463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8095 -4.1957 3.3224 5.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7481 -145.2909 -123.8130 0.9703 1.0790 -3.2176

JOB |

Energies

Energy Value Units
SCF Done: -1123.56142357 Eh
Zero-point correction 0.297575 Eh
Thermal correction to Energy 0.318618 Eh
Thermal correction to Enthalpy 0.319562 Eh
Thermal correction to Gibbs Free Energy 0.247391 Eh
Sum of electronic and zero-point Energies -1123.263848 Eh
Sum of electronic and thermal Energies -1123.242805 Eh
Sum of electronic and thermal Enthalpies -1123.241861 Eh
Sum of electronic and thermal Free Energies -1123.314033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7185 -4.7730 2.4492 5.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4979 -143.6667 -126.3095 2.1102 0.8664 -6.5014

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