GENERAL INFO

Title: 000040978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1162.65230324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3694 -0.6103 0.6378 5.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6499 -129.5811 -139.5506 3.4915 7.1042 -4.5259

JOB |

Energies

Energy Value Units
SCF Done: -1162.65230780 Eh
Zero-point correction 0.311979 Eh
Thermal correction to Energy 0.335588 Eh
Thermal correction to Enthalpy 0.336532 Eh
Thermal correction to Gibbs Free Energy 0.256881 Eh
Sum of electronic and zero-point Energies -1162.340329 Eh
Sum of electronic and thermal Energies -1162.316720 Eh
Sum of electronic and thermal Enthalpies -1162.315775 Eh
Sum of electronic and thermal Free Energies -1162.395427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3630 0.7448 0.5417 5.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7924 -129.1179 -140.2240 2.9128 -7.1417 4.0639

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