GENERAL INFO

Title: 000214255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128074
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: -784.963420024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6873 -2.2285 3.0412 4.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9558 -104.5356 -96.2715 -11.7417 3.1759 0.3140

JOB |

Energies

Energy Value Units
SCF Done: -784.963400968 Eh
Zero-point correction 0.278548 Eh
Thermal correction to Energy 0.294759 Eh
Thermal correction to Enthalpy 0.295703 Eh
Thermal correction to Gibbs Free Energy 0.233547 Eh
Sum of electronic and zero-point Energies -784.684853 Eh
Sum of electronic and thermal Energies -784.668642 Eh
Sum of electronic and thermal Enthalpies -784.667698 Eh
Sum of electronic and thermal Free Energies -784.729854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9615 -2.7638 -2.9153 4.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0749 -103.5745 -96.4227 11.7943 -1.2993 4.2627

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