GENERAL INFO

Title: 000042504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31870
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: -1013.55103896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8273 -1.2625 -0.7370 2.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9681 -121.8985 -128.0681 -3.4055 -3.0524 3.4628

JOB |

Energies

Energy Value Units
SCF Done: -1013.55106032 Eh
Zero-point correction 0.324025 Eh
Thermal correction to Energy 0.346439 Eh
Thermal correction to Enthalpy 0.347383 Eh
Thermal correction to Gibbs Free Energy 0.270779 Eh
Sum of electronic and zero-point Energies -1013.227035 Eh
Sum of electronic and thermal Energies -1013.204622 Eh
Sum of electronic and thermal Enthalpies -1013.203677 Eh
Sum of electronic and thermal Free Energies -1013.280281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9766 -1.0609 -0.6658 2.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6843 -120.1286 -128.7652 -5.4954 -1.2985 2.8862

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