GENERAL INFO

Title: 000052107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1124.58067764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3403 -1.1105 -0.6498 1.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7638 -120.5378 -128.3776 -7.7982 8.9254 -9.2114

JOB |

Energies

Energy Value Units
SCF Done: -1124.58065419 Eh
Zero-point correction 0.303965 Eh
Thermal correction to Energy 0.327205 Eh
Thermal correction to Enthalpy 0.328149 Eh
Thermal correction to Gibbs Free Energy 0.245559 Eh
Sum of electronic and zero-point Energies -1124.276690 Eh
Sum of electronic and thermal Energies -1124.253449 Eh
Sum of electronic and thermal Enthalpies -1124.252505 Eh
Sum of electronic and thermal Free Energies -1124.335095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2182 -0.4540 -1.2325 1.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9073 -127.2573 -132.9373 -10.5634 5.0458 0.7014

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