GENERAL INFO

Title: 000257192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161987
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: -785.030242750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0537 -4.9592 -0.3237 4.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9638 -97.1402 -100.6689 -2.7555 -0.1724 2.9818

JOB |

Energies

Energy Value Units
SCF Done: -785.030242786 Eh
Zero-point correction 0.276872 Eh
Thermal correction to Energy 0.294542 Eh
Thermal correction to Enthalpy 0.295487 Eh
Thermal correction to Gibbs Free Energy 0.229691 Eh
Sum of electronic and zero-point Energies -784.753371 Eh
Sum of electronic and thermal Energies -784.735700 Eh
Sum of electronic and thermal Enthalpies -784.734756 Eh
Sum of electronic and thermal Free Energies -784.800552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3784 4.9554 0.0445 4.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7198 -97.5126 -101.0793 -2.0240 0.3840 -2.6277

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