GENERAL INFO

Title: 000130248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1240.11017337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3758 2.5690 -5.7408 7.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6856 -141.1296 -154.9742 0.6379 -10.3487 5.5239

JOB |

Energies

Energy Value Units
SCF Done: -1240.11018906 Eh
Zero-point correction 0.355506 Eh
Thermal correction to Energy 0.382839 Eh
Thermal correction to Enthalpy 0.383783 Eh
Thermal correction to Gibbs Free Energy 0.296357 Eh
Sum of electronic and zero-point Energies -1239.754683 Eh
Sum of electronic and thermal Energies -1239.727350 Eh
Sum of electronic and thermal Enthalpies -1239.726406 Eh
Sum of electronic and thermal Free Energies -1239.813832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2126 4.8303 4.1604 7.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6260 -146.9454 -149.3896 -3.4898 -9.6408 -9.5772

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