GENERAL INFO

Title: 000270453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172923
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: -860.083863025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9842 0.7997 0.6274 6.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8111 -106.6556 -106.3626 5.8511 6.3983 -1.0400

JOB |

Energies

Energy Value Units
SCF Done: -860.083854971 Eh
Zero-point correction 0.279610 Eh
Thermal correction to Energy 0.298245 Eh
Thermal correction to Enthalpy 0.299189 Eh
Thermal correction to Gibbs Free Energy 0.231494 Eh
Sum of electronic and zero-point Energies -859.804245 Eh
Sum of electronic and thermal Energies -859.785610 Eh
Sum of electronic and thermal Enthalpies -859.784666 Eh
Sum of electronic and thermal Free Energies -859.852361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9737 1.0599 -0.1724 6.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6660 -107.4505 -105.4513 -7.8873 1.8188 0.1895

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