GENERAL INFO

Title: 000227946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO3
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: -785.033162629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1068 -0.0325 -4.0993 4.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1808 -100.7364 -98.8322 0.8790 10.5527 -1.1291

JOB |

Energies

Energy Value Units
SCF Done: -785.033144253 Eh
Zero-point correction 0.277305 Eh
Thermal correction to Energy 0.294196 Eh
Thermal correction to Enthalpy 0.295140 Eh
Thermal correction to Gibbs Free Energy 0.228545 Eh
Sum of electronic and zero-point Energies -784.755839 Eh
Sum of electronic and thermal Energies -784.738948 Eh
Sum of electronic and thermal Enthalpies -784.738004 Eh
Sum of electronic and thermal Free Energies -784.804599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0425 0.1009 4.1150 4.2462

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6384 -100.7681 -99.2689 -1.0139 -10.2566 -1.0706

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