GENERAL INFO

Title: 000269380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163655
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: -784.999281694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4340 0.2476 2.1227 4.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4244 -87.5285 -103.9180 -14.1513 15.8026 2.1855

JOB |

Energies

Energy Value Units
SCF Done: -784.999294456 Eh
Zero-point correction 0.275753 Eh
Thermal correction to Energy 0.294189 Eh
Thermal correction to Enthalpy 0.295133 Eh
Thermal correction to Gibbs Free Energy 0.226322 Eh
Sum of electronic and zero-point Energies -784.723542 Eh
Sum of electronic and thermal Energies -784.705106 Eh
Sum of electronic and thermal Enthalpies -784.704161 Eh
Sum of electronic and thermal Free Energies -784.772972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4375 -0.4232 2.0897 4.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8605 -88.2291 -104.3372 -14.3967 -16.0979 -2.0961

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