GENERAL INFO

Title: 000152983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1086.50096676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0599 1.1508 -3.5306 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3970 -142.4820 -121.4328 3.9609 -7.3281 -1.8717

JOB |

Energies

Energy Value Units
SCF Done: -1086.50102214 Eh
Zero-point correction 0.302361 Eh
Thermal correction to Energy 0.322537 Eh
Thermal correction to Enthalpy 0.323481 Eh
Thermal correction to Gibbs Free Energy 0.252687 Eh
Sum of electronic and zero-point Energies -1086.198661 Eh
Sum of electronic and thermal Energies -1086.178485 Eh
Sum of electronic and thermal Enthalpies -1086.177541 Eh
Sum of electronic and thermal Free Energies -1086.248335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0445 -2.7391 2.5078 3.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0674 -134.3312 -128.8265 -9.3259 1.5440 -9.6660

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