GENERAL INFO

Title: 000005760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1014.75922259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6432 0.2089 -1.2797 1.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5320 -117.5367 -136.1199 -6.3143 -6.0975 -1.5616

JOB |

Energies

Energy Value Units
SCF Done: -1014.75924107 Eh
Zero-point correction 0.351842 Eh
Thermal correction to Energy 0.372472 Eh
Thermal correction to Enthalpy 0.373416 Eh
Thermal correction to Gibbs Free Energy 0.300843 Eh
Sum of electronic and zero-point Energies -1014.407399 Eh
Sum of electronic and thermal Energies -1014.386769 Eh
Sum of electronic and thermal Enthalpies -1014.385825 Eh
Sum of electronic and thermal Free Energies -1014.458398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5305 -0.3213 -1.3080 1.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5430 -122.0823 -135.5495 -4.4603 4.8744 4.6799

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