GENERAL INFO

Title: 000276226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3
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: -631.561320687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9139 0.8289 1.9937 2.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5986 -80.2262 -77.8081 -13.8592 2.7659 -3.6358

JOB |

Energies

Energy Value Units
SCF Done: -631.561280133 Eh
Zero-point correction 0.234028 Eh
Thermal correction to Energy 0.247165 Eh
Thermal correction to Enthalpy 0.248110 Eh
Thermal correction to Gibbs Free Energy 0.193072 Eh
Sum of electronic and zero-point Energies -631.327252 Eh
Sum of electronic and thermal Energies -631.314115 Eh
Sum of electronic and thermal Enthalpies -631.313171 Eh
Sum of electronic and thermal Free Energies -631.368208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9090 -0.7465 2.0285 2.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4654 -81.2185 -78.1277 -13.6989 -2.6079 3.4396

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