GENERAL INFO

Title: 000228222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO4
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: -668.663460191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 2.6433 -1.5741 3.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6456 -87.1213 -76.3095 -0.0023 -0.0256 1.5597

JOB |

Energies

Energy Value Units
SCF Done: -668.663506569 Eh
Zero-point correction 0.228963 Eh
Thermal correction to Energy 0.245205 Eh
Thermal correction to Enthalpy 0.246149 Eh
Thermal correction to Gibbs Free Energy 0.181089 Eh
Sum of electronic and zero-point Energies -668.434544 Eh
Sum of electronic and thermal Energies -668.418301 Eh
Sum of electronic and thermal Enthalpies -668.417357 Eh
Sum of electronic and thermal Free Energies -668.482417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.9200 0.9689 3.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6445 -87.2711 -76.1023 0.0015 0.0002 -0.9349

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