GENERAL INFO

Title: 000285620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179128
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: -860.158822764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.3167 0.0007 1.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1289 -122.7709 -105.0002 -0.0294 -0.0187 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -860.158822766 Eh
Zero-point correction 0.280115 Eh
Thermal correction to Energy 0.297725 Eh
Thermal correction to Enthalpy 0.298669 Eh
Thermal correction to Gibbs Free Energy 0.233077 Eh
Sum of electronic and zero-point Energies -859.878707 Eh
Sum of electronic and thermal Energies -859.861098 Eh
Sum of electronic and thermal Enthalpies -859.860154 Eh
Sum of electronic and thermal Free Energies -859.925746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.3167 0.0004 1.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1288 -122.8467 -105.0002 0.0000 0.0003 0.0005

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