GENERAL INFO

Title: 000212509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4
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: -860.145584056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7081 2.3106 -0.6467 3.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9077 -88.3316 -108.9602 -4.3544 -5.6612 5.2947

JOB |

Energies

Energy Value Units
SCF Done: -860.145570361 Eh
Zero-point correction 0.281906 Eh
Thermal correction to Energy 0.299191 Eh
Thermal correction to Enthalpy 0.300136 Eh
Thermal correction to Gibbs Free Energy 0.235400 Eh
Sum of electronic and zero-point Energies -859.863665 Eh
Sum of electronic and thermal Energies -859.846379 Eh
Sum of electronic and thermal Enthalpies -859.845435 Eh
Sum of electronic and thermal Free Energies -859.910171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1392 -2.7583 0.9507 3.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5959 -91.0808 -108.4061 7.0577 6.8605 3.7393

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