GENERAL INFO

Title: 000051605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32209
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: -1013.56188278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4811 0.9327 -0.0664 1.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7846 -122.0177 -128.3631 0.6508 15.1245 0.8788

JOB |

Energies

Energy Value Units
SCF Done: -1013.56184835 Eh
Zero-point correction 0.327312 Eh
Thermal correction to Energy 0.348711 Eh
Thermal correction to Enthalpy 0.349656 Eh
Thermal correction to Gibbs Free Energy 0.271065 Eh
Sum of electronic and zero-point Energies -1013.234536 Eh
Sum of electronic and thermal Energies -1013.213137 Eh
Sum of electronic and thermal Enthalpies -1013.212193 Eh
Sum of electronic and thermal Free Energies -1013.290783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4223 0.9575 -0.1013 1.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6972 -122.2293 -129.1546 1.6904 15.0990 -0.4206

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