GENERAL INFO

Title: 000118467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.492938321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9290 -0.0684 0.2178 0.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3949 -74.5956 -78.2332 -6.5972 -2.7190 -1.9406

JOB |

Energies

Energy Value Units
SCF Done: -594.492932342 Eh
Zero-point correction 0.232610 Eh
Thermal correction to Energy 0.247341 Eh
Thermal correction to Enthalpy 0.248285 Eh
Thermal correction to Gibbs Free Energy 0.188788 Eh
Sum of electronic and zero-point Energies -594.260323 Eh
Sum of electronic and thermal Energies -594.245592 Eh
Sum of electronic and thermal Enthalpies -594.244647 Eh
Sum of electronic and thermal Free Energies -594.304144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9296 0.0524 0.2188 0.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6209 -75.1155 -77.8665 -6.9905 1.8964 2.2539

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