GENERAL INFO

Title: 000220411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO5
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: -896.050389911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6139 -0.3798 -1.1499 1.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0861 -96.3742 -116.7783 10.9363 -1.3700 1.0111

JOB |

Energies

Energy Value Units
SCF Done: -896.050428439 Eh
Zero-point correction 0.256627 Eh
Thermal correction to Energy 0.275315 Eh
Thermal correction to Enthalpy 0.276260 Eh
Thermal correction to Gibbs Free Energy 0.205311 Eh
Sum of electronic and zero-point Energies -895.793801 Eh
Sum of electronic and thermal Energies -895.775113 Eh
Sum of electronic and thermal Enthalpies -895.774169 Eh
Sum of electronic and thermal Free Energies -895.845117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6020 0.3624 -1.1616 1.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4496 -104.6223 -109.2685 9.3386 5.2999 9.6435

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