GENERAL INFO

Title: 000282549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO5
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: -781.822699013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9400 -0.1331 0.9412 1.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3381 -67.2702 -95.8080 0.5143 5.1540 2.0222

JOB |

Energies

Energy Value Units
SCF Done: -781.822695013 Eh
Zero-point correction 0.235210 Eh
Thermal correction to Energy 0.253847 Eh
Thermal correction to Enthalpy 0.254791 Eh
Thermal correction to Gibbs Free Energy 0.184986 Eh
Sum of electronic and zero-point Energies -781.587485 Eh
Sum of electronic and thermal Energies -781.568848 Eh
Sum of electronic and thermal Enthalpies -781.567904 Eh
Sum of electronic and thermal Free Energies -781.637709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9109 0.0429 -0.9771 1.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8221 -67.3116 -95.4282 0.5259 -5.6171 2.8468

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