GENERAL INFO

Title: 000036715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 4
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: -1013.45563056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3756 2.9721 -3.2127 6.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2746 -130.3677 -120.0379 -15.0452 -6.5012 -8.4338

JOB |

Energies

Energy Value Units
SCF Done: -1013.45561800 Eh
Zero-point correction 0.325597 Eh
Thermal correction to Energy 0.347141 Eh
Thermal correction to Enthalpy 0.348085 Eh
Thermal correction to Gibbs Free Energy 0.273062 Eh
Sum of electronic and zero-point Energies -1013.130021 Eh
Sum of electronic and thermal Energies -1013.108477 Eh
Sum of electronic and thermal Enthalpies -1013.107533 Eh
Sum of electronic and thermal Free Energies -1013.182556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4003 -3.3117 -2.8238 6.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7152 -128.6516 -122.3413 -13.9802 7.7368 9.5610

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